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Oprea1_060293,ASN 04369729, 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4

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摘 要:Oprea1_060293,ASN 04369729, 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino],methyl]-5,8-dimethyl-1H-quinolin-2-one,Canonical SMILES: CC1=C2C=C(C(=O)NC2=C(C=C1)C)CN(CC3=CC=C(C=C3)OC)CC4=NN=NN4C5CCCC5,InChI: InChI=1/C27H32N6O2/c1
[Synonyms]
Oprea1_060293
ASN 04369729

[Structure]
Oprea1_060293,ASN 04369729, 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4

[ Properties Computed from Structure]
Molecular Weight472.58198 [g/mol]
Molecular FormulaC27H32N6O2
XLogP3.2
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count8
Tautomer Count2
Exact Mass472.258674
MonoIsotopic Mass472.258674
Topological Polar Surface Area85.2
Heavy Atom Count35
Formal Charge0
Complexity748
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-[(4-methoxyphenyl)methyl]amino]
methyl]-5,8-dimethyl-1H-quinolin-2-one
Canonical SMILES: CC1=C2C=C(C(=O)NC2=C(C=C1)C)CN(CC3=CC=C(C=C3)OC)CC4=NN=NN4C5CCCC5
InChI: InChI=1/C27H32N6O2/c1-18-8-9-19(2)26-24(18)14-21(27(34)28-26)16-32(15-
20-10-12-23(35-3)13-11-20)17-25-29-30-31-33(25)22-6-4-5-7-22/h8-14,22H,
4-7,15-17H2,1-3H3,(H,28,34)/f/h28H

 
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