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Oprea1_249159,ASN 04370086, 3-[[(1-cyclopentyltetrazol-5-yl)methyl-(ph

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摘 要:Oprea1_249159,ASN 04370086, 3-[[(1-cyclopentyltetrazol-5-yl)methyl-(phenylmethyl)amino]methyl]-7-,methoxy-1H-quinolin-2-one,Canonical SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC=CC=C3)CC4=NN=NN4C5CCCC5,InChI: InChI=1/C25H28N6O2/c1-33-22-12-11-19-13
[Synonyms]
Oprea1_249159
ASN 04370086

[Structure]
Oprea1_249159,ASN 04370086, 3-[[(1-cyclopentyltetrazol-5-yl)methyl-(ph

[ Properties Computed from Structure]
Molecular Weight444.52882 [g/mol]
Molecular FormulaC25H28N6O2
XLogP2.5
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count8
Tautomer Count2
Exact Mass444.227374
MonoIsotopic Mass444.227374
Topological Polar Surface Area85.2
Heavy Atom Count33
Formal Charge0
Complexity690
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-(phenylmethyl)amino]methyl]-7-
methoxy-1H-quinolin-2-one
Canonical SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC=CC=C3)CC4=NN=NN4C5CCCC5
InChI: InChI=1/C25H28N6O2/c1-33-22-12-11-19-13-20(25(32)26-23(19)14-22)16-30
(15-18-7-3-2-4-8-18)17-24-27-28-29-31(24)21-9-5-6-10-21/h2-4,7-8,11-14,
21H,5-6,9-10,15-17H2,1H3,(H,26,32)/f/h26H

 
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