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Oprea1_232400,ASN 04370025, 3-[[(2-methoxyphenyl)methyl-[[1-(phenylmet

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摘 要:Oprea1_232400,ASN 04370025, 3-[[(2-methoxyphenyl)methyl-[[1-(phenylmethyl)tetrazol-5-yl]methyl],amino]methyl]-5,7-dimethyl-1H-quinolin-2-one,Canonical SMILES: CC1=CC(=C2C=C(C(=O)NC2=C1)CN(CC3=CC=CC=C3OC)CC4=NN=NN4CC5=CC=CC=C5)C,InChI: InChI=1/C29H30N
[Synonyms]
Oprea1_232400
ASN 04370025

[Structure]
Oprea1_232400,ASN 04370025, 3-[[(2-methoxyphenyl)methyl-[[1-(phenylmet

[ Properties Computed from Structure]
Molecular Weight494.5875 [g/mol]
Molecular FormulaC29H30N6O2
XLogP3.8
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count9
Tautomer Count2
Exact Mass494.243024
MonoIsotopic Mass494.243024
Topological Polar Surface Area85.2
Heavy Atom Count37
Formal Charge0
Complexity786
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-[[(2-methoxyphenyl)methyl-[[1-(phenylmethyl)tetrazol-5-yl]methyl]
amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
Canonical SMILES: CC1=CC(=C2C=C(C(=O)NC2=C1)CN(CC3=CC=CC=C3OC)CC4=NN=NN4CC5=CC=CC=C5)C
InChI: InChI=1/C29H30N6O2/c1-20-13-21(2)25-15-24(29(36)30-26(25)14-20)18-34(17-
23-11-7-8-12-27(23)37-3)19-28-31-32-33-35(28)16-22-9-5-4-6-10-22/h4-15H,
16-19H2,1-3H3,(H,30,36)/f/h30H

 
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