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BAS 04418219,,, :Molecular Weight549.666 [g/mol]Molecular FormulaC32

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摘 要:BAS 04418219,,, :Molecular Weight549.666 [g/mol]Molecular FormulaC32H35N7O2XLogP3.7H-Bond Donor1H-Bond Acceptor8Rotatable Bond Count10Tautomer Count2Exact Mass549.285223MonoIsotopic Mass549.285223Topological Polar Surface Area98.1Heavy Atom Count41
[Synonyms]
BAS 04418219


Properties Computed from Structure:Molecular Weight549.666 [g/mol]Molecular FormulaC32H35N7O2XLogP3.7H-Bond Donor1H-Bond Acceptor8Rotatable Bond Count10Tautomer Count2Exact Mass549.285223MonoIsotopic Mass549.285223Topological Polar Surface Area98.1Heavy Atom Count41Formal Charge0Complexity887Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count1Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 3-[(1-cyclopentyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-(pyridin-3-
ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
Canonical SMILES: CCC1=CC2=C(C=C1)NC(=O)C(=C2)C(C3=NN=NN3C4CCCC4)N(CC5=CC=C(C=C5)OC)CC6=
CN=CC=C6
InChI: InChI=1/C32H35N7O2/c1-3-22-12-15-29-25(17-22)18-28(32(40)34-29)30(31-35-
36-37-39(31)26-8-4-5-9-26)38(21-24-7-6-16-33-19-24)20-23-10-13-27(41-2)
14-11-23/h6-7,10-19,26,30H,3-5,8-9,20-21H2,1-2H3,(H,34,40)/f/h34H


Compound Info:CID: 3150051  Create Date: 2005-08-10

Similar Compounds: 57 Links


Substance Info:Substances: 4 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 9512956 - External ID: 3150051

Substance Vendors: 2 Links
   ASINEX ( 1 )
SID: 4078431 - External ID: BAS 04418219
   ChemSpider ( 1 )
SID: 41577710 - External ID: 2402143

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 5827844 - External ID: 5166923

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID3150051Molecular Weight549.666 [g/mol]Molecular FormulaC32H35N7O2XLogP3.7H-Bond Donor1H-Bond Acceptor8  Links
Chemical Structure Search

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[Structure]
BAS 04418219,,,   :Molecular Weight549.666 [g/mol]Molecular FormulaC32

[ Properties Computed from Structure]
Molecular Weight549.666 [g/mol]
Molecular FormulaC32H35N7O2
XLogP3.7
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count10
Tautomer Count2
Exact Mass549.285223
MonoIsotopic Mass549.285223
Topological Polar Surface Area98.1
Heavy Atom Count41
Formal Charge0
Complexity887
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-[(1-cyclopentyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-(pyridin-3-
ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
Canonical SMILES: CCC1=CC2=C(C=C1)NC(=O)C(=C2)C(C3=NN=NN3C4CCCC4)N(CC5=CC=C(C=C5)OC)CC6=
CN=CC=C6
InChI: InChI=1/C32H35N7O2/c1-3-22-12-15-29-25(17-22)18-28(32(40)34-29)30(31-35-
36-37-39(31)26-8-4-5-9-26)38(21-24-7-6-16-33-19-24)20-23-10-13-27(41-2)
14-11-23/h6-7,10-19,26,30H,3-5,8-9,20-21H2,1-2H3,(H,34,40)/f/h34H

 
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