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3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-y

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摘 要: 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl],methyl]-5,7-dimethyl-1H-quinolin-2-one,Canonical SMILES: CC1=CC(=C2C=C(C(=O)NC2=C1)C(C3=NN=NN3C4CCCC4)N5CCN(CC5)C6=CC=C(C=C6)OC)C,Isomeric SMILES: CC1=CC(=C2C=C(C(=O)NC2=C1)[C@@
[Synonyms]

[Structure]
 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-y

[ Properties Computed from Structure]
Molecular Weight513.6339 [g/mol]
Molecular FormulaC29H35N7O2
XLogP3.4
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count6
Tautomer Count2
Exact Mass513.285223
MonoIsotopic Mass513.285223
Topological Polar Surface Area88.4
Heavy Atom Count38
Formal Charge0
Complexity848
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]
methyl]-5,7-dimethyl-1H-quinolin-2-one
Canonical SMILES: CC1=CC(=C2C=C(C(=O)NC2=C1)C(C3=NN=NN3C4CCCC4)N5CCN(CC5)C6=CC=C(C=C6)OC)C
Isomeric SMILES: CC1=CC(=C2C=C(C(=O)NC2=C1)[C@@H](C3=NN=NN3C4CCCC4)N5CCN(CC5)C6=CC=C(C=
C6)OC)C
InChI: InChI=1/C29H35N7O2/c1-19-16-20(2)24-18-25(29(37)30-26(24)17-19)27(28-31-
32-33-36(28)22-6-4-5-7-22)35-14-12-34(13-15-35)21-8-10-23(38-3)11-9-21/
h8-11,16-18,22,27H,4-7,12-15H2,1-3H3,(H,30,37)/t27-/m0/s1/f/h30H

 
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