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Oprea1_074982,ZINC00880544,ASN 03367642, 3-cyclohexyl-1-cyclopentyl-1-

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摘 要:Oprea1_074982,ZINC00880544,ASN 03367642, 3-cyclohexyl-1-cyclopentyl-1-[(5,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea,Canonical SMILES: CC1=C2C=C(C(=O)NC2=C(C=C1)C)CN(C3CCCC3)C(=O)NC4CCCCC4,InChI: InChI=1/C24H33N3O2/c1-16-12-13-17(2)22-21(16)14-18
[Synonyms]
Oprea1_074982
ZINC00880544
ASN 03367642

[Structure]
Oprea1_074982,ZINC00880544,ASN 03367642, 3-cyclohexyl-1-cyclopentyl-1-

[ Properties Computed from Structure]
Molecular Weight395.53772 [g/mol]
Molecular FormulaC24H33N3O2
XLogP4.1
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count4
Tautomer Count4
Exact Mass395.257277
MonoIsotopic Mass395.257277
Topological Polar Surface Area61.4
Heavy Atom Count29
Formal Charge0
Complexity634
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-cyclopentyl-1-[(5,
8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea
Canonical SMILES: CC1=C2C=C(C(=O)NC2=C(C=C1)C)CN(C3CCCC3)C(=O)NC4CCCCC4
InChI: InChI=1/C24H33N3O2/c1-16-12-13-17(2)22-21(16)14-18(23(28)26-22)15-27(20-
10-6-7-11-20)24(29)25-19-8-4-3-5-9-19/h12-14,19-20H,3-11,15H2,1-2H3,(H,
25,29)(H,26,28)/f/h25-26H

 
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