[Synonyms]
ZINC00931607
[Structure]
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: ethyl
(4S)-6-amino-5-cyano-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-
pyran-3-carboxylate
Canonical SMILES: CCCC1=C(C(C(=C(O1)N)C#N)C2=CC3=C(C=CC(=C3)OC)NC2=O)C(=O)OCC
Isomeric SMILES: CCCC1=C([C@@H](C(=C(O1)N)C#N)C2=CC3=C(C=CC(=C3)OC)NC2=O)C(=O)OCC
InChI: InChI=1/C22H23N3O5/c1-4-6-17-19(22(27)29-5-2)18(15(11-23)20(24)30-17)14-
10-12-9-13(28-3)7-8-16(12)25-21(14)26/h7-10,18H,4-6,24H2,1-3H3,(H,25,
26)/t18-/m1/s1/f/h25H
ZINC00931607
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 409.43512 [g/mol] |
| Molecular Formula | C22H23N3O5 |
| XLogP | 2.3 |
| H-Bond Donor | 2 |
| H-Bond Acceptor | 7 |
| Rotatable Bond Count | 7 |
| Tautomer Count | 4 |
| Exact Mass | 409.163771 |
| MonoIsotopic Mass | 409.163771 |
| Topological Polar Surface Area | 124 |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 863 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 1 |
| 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: ethyl
(4S)-6-amino-5-cyano-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-
pyran-3-carboxylate
Canonical SMILES: CCCC1=C(C(C(=C(O1)N)C#N)C2=CC3=C(C=CC(=C3)OC)NC2=O)C(=O)OCC
Isomeric SMILES: CCCC1=C([C@@H](C(=C(O1)N)C#N)C2=CC3=C(C=CC(=C3)OC)NC2=O)C(=O)OCC
InChI: InChI=1/C22H23N3O5/c1-4-6-17-19(22(27)29-5-2)18(15(11-23)20(24)30-17)14-
10-12-9-13(28-3)7-8-16(12)25-21(14)26/h7-10,18H,4-6,24H2,1-3H3,(H,25,
26)/t18-/m1/s1/f/h25H
