[Synonyms]
Oprea1_418909
ZINC00880420
ASN 03367496
[Structure]
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: 3-cyclohexyl-1-[(7,
8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(phenylmethyl)urea
Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC=CC=C3)C(=O)NC4CCCCC4)C
InChI: InChI=1/C26H31N3O2/c1-18-13-14-21-15-22(25(30)28-24(21)19(18)2)17-29(16-
20-9-5-3-6-10-20)26(31)27-23-11-7-4-8-12-23/h3,5-6,9-10,13-15,23H,4,7-8,
11-12,16-17H2,1-2H3,(H,27,31)(H,28,30)/f/h27-28H
Oprea1_418909
ZINC00880420
ASN 03367496
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 417.54324 [g/mol] |
| Molecular Formula | C26H31N3O2 |
| XLogP | 4.5 |
| H-Bond Donor | 2 |
| H-Bond Acceptor | 2 |
| Rotatable Bond Count | 5 |
| Tautomer Count | 4 |
| Exact Mass | 417.241627 |
| MonoIsotopic Mass | 417.241627 |
| Topological Polar Surface Area | 61.4 |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 664 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 0 |
| Undefined Atom StereoCenter Count | 0 |
| Defined Bond StereoCenter Count | 0 |
| Undefined Bond StereoCenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
[ Descriptors Computed from Structure]
IUPAC Name: 3-cyclohexyl-1-[(7,
8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(phenylmethyl)urea
Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC=CC=C3)C(=O)NC4CCCCC4)C
InChI: InChI=1/C26H31N3O2/c1-18-13-14-21-15-22(25(30)28-24(21)19(18)2)17-29(16-
20-9-5-3-6-10-20)26(31)27-23-11-7-4-8-12-23/h3,5-6,9-10,13-15,23H,4,7-8,
11-12,16-17H2,1-2H3,(H,27,31)(H,28,30)/f/h27-28H
