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Oprea1_006719,ZINC00880438,ASN 03367524, 3-cyclohexyl-1-[(6-methyl-2-o

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摘 要:Oprea1_006719,ZINC00880438,ASN 03367524, 3-cyclohexyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-,ylmethyl)urea,Canonical SMILES: CC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CN=CC=C3)C(=O)NC4CCCCC4,InChI: InChI=1/C24H28N4O2/c1-17-9-10-22-19(12-17
[Synonyms]
Oprea1_006719
ZINC00880438
ASN 03367524

[Structure]
Oprea1_006719,ZINC00880438,ASN 03367524, 3-cyclohexyl-1-[(6-methyl-2-o

[ Properties Computed from Structure]
Molecular Weight404.50472 [g/mol]
Molecular FormulaC24H28N4O2
XLogP3.1
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count4
Exact Mass404.221226
MonoIsotopic Mass404.221226
Topological Polar Surface Area74.3
Heavy Atom Count30
Formal Charge0
Complexity643
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-cyclohexyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-
ylmethyl)urea
Canonical SMILES: CC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CN=CC=C3)C(=O)NC4CCCCC4
InChI: InChI=1/C24H28N4O2/c1-17-9-10-22-19(12-17)13-20(23(29)27-22)16-28(15-18-
6-5-11-25-14-18)24(30)26-21-7-3-2-4-8-21/h5-6,9-14,21H,2-4,7-8,15-16H2,
1H3,(H,26,30)(H,27,29)/f/h26-27H

 
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