[Synonyms]
Oprea1_367556
ASN 03367614
[Structure]
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: 3-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-
morpholin-4-ylpropyl)urea
Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCCN3CCOCC3)C(=O)NC4CCCCC4
InChI: InChI=1/C25H36N4O4/c1-32-22-8-9-23-19(17-22)16-20(24(30)27-23)18-29(11-
5-10-28-12-14-33-15-13-28)25(31)26-21-6-3-2-4-7-21/h8-9,16-17,21H,2-7,
10-15,18H2,1H3,(H,26,31)(H,27,30)/f/h26-27H
Oprea1_367556
ASN 03367614
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 456.57774 [g/mol] |
| Molecular Formula | C25H36N4O4 |
| XLogP | 1.9 |
| H-Bond Donor | 2 |
| H-Bond Acceptor | 5 |
| Rotatable Bond Count | 8 |
| Tautomer Count | 4 |
| Exact Mass | 456.273656 |
| MonoIsotopic Mass | 456.273656 |
| Topological Polar Surface Area | 83.1 |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 688 |
| 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-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-
morpholin-4-ylpropyl)urea
Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCCN3CCOCC3)C(=O)NC4CCCCC4
InChI: InChI=1/C25H36N4O4/c1-32-22-8-9-23-19(17-22)16-20(24(30)27-23)18-29(11-
5-10-28-12-14-33-15-13-28)25(31)26-21-6-3-2-4-7-21/h8-9,16-17,21H,2-7,
10-15,18H2,1H3,(H,26,31)(H,27,30)/f/h26-27H
