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Oprea1_728748,ZINC00880540,ASN 03367638, 3-cyclohexyl-1-cyclopentyl-1-

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摘 要:Oprea1_728748,ZINC00880540,ASN 03367638, 3-cyclohexyl-1-cyclopentyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl],urea,Canonical SMILES: CC1=CC2=C(C=C1)C=C(C(=O)N2)CN(C3CCCC3)C(=O)NC4CCCCC4,InChI: InChI=1/C23H31N3O2/c1-16-11-12-17-14-18(22(27)25-21(17)
[Synonyms]
Oprea1_728748
ZINC00880540
ASN 03367638

[Structure]
Oprea1_728748,ZINC00880540,ASN 03367638, 3-cyclohexyl-1-cyclopentyl-1-

[ Properties Computed from Structure]
Molecular Weight381.51114 [g/mol]
Molecular FormulaC23H31N3O2
XLogP3.9
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count4
Tautomer Count4
Exact Mass381.241627
MonoIsotopic Mass381.241627
Topological Polar Surface Area61.4
Heavy Atom Count28
Formal Charge0
Complexity605
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-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]
urea
Canonical SMILES: CC1=CC2=C(C=C1)C=C(C(=O)N2)CN(C3CCCC3)C(=O)NC4CCCCC4
InChI: InChI=1/C23H31N3O2/c1-16-11-12-17-14-18(22(27)25-21(17)13-16)15-26(20-9-
5-6-10-20)23(28)24-19-7-3-2-4-8-19/h11-14,19-20H,2-10,15H2,1H3,(H,24,
28)(H,25,27)/f/h24-25H

 
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