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Oprea1_512245,ASN 04369978, 3-[[(1-cyclopentyltetrazol-5-yl)methyl-(2-

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摘 要:Oprea1_512245,ASN 04369978, 3-[[(1-cyclopentyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-5,,7-dimethyl-1H-quinolin-2-one,Canonical SMILES: CC1=CC(=C2C=C(C(=O)NC2=C1)CN(CCC3=CC=CC=C3)CC4=NN=NN4C5CCCC5)C,InChI: InChI=1/C27H32N6O/c1-19-14-20(2)24
[Synonyms]
Oprea1_512245
ASN 04369978

[Structure]
Oprea1_512245,ASN 04369978, 3-[[(1-cyclopentyltetrazol-5-yl)methyl-(2-

[ Properties Computed from Structure]
Molecular Weight456.58258 [g/mol]
Molecular FormulaC27H32N6O
XLogP3.6
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count8
Tautomer Count2
Exact Mass456.26376
MonoIsotopic Mass456.26376
Topological Polar Surface Area75.9
Heavy Atom Count34
Formal Charge0
Complexity716
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-[[(1-cyclopentyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-5,
7-dimethyl-1H-quinolin-2-one
Canonical SMILES: CC1=CC(=C2C=C(C(=O)NC2=C1)CN(CCC3=CC=CC=C3)CC4=NN=NN4C5CCCC5)C
InChI: InChI=1/C27H32N6O/c1-19-14-20(2)24-16-22(27(34)28-25(24)15-19)17-32(13-
12-21-8-4-3-5-9-21)18-26-29-30-31-33(26)23-10-6-7-11-23/h3-5,8-9,14-16,
23H,6-7,10-13,17-18H2,1-2H3,(H,28,34)/f/h28H

 
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