(1'R,2'S,3R)-2'-(3,4-dimethoxybenzoyl)-2-oxo-N-phenyl-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-carboxamide

• ChemBase ID: 191309
• Molecular Formular: C35H29N3O5
• Molecular Mass: 571.62186
• Monoisotopic Mass: 571.21072104
• SMILES: [C@]12([C@@H]([C@@H](N3C1C=Cc1c3cccc1)C(=O)Nc1ccccc1)C(=O)c1cc(c(cc1)OC)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)[C@@H]1[C@H](C(=O)Nc2ccccc2)N2C([C@]31C(=O)Nc1c3cccc1)C=Cc1c2cccc1
• InChI: InChI=1S/C35H29N3O5/c1-42-27-18-16-22(20-28(27)43-2)32(39)30-31(33(40)36-23-11-4-3-5-12-23)38-26-15-9-6-10-21(26)17-19-29(38)35(30)24-13-7-8-14-25(24)37-34(35)41/h3-20,29-31H,1-2H3,(H,36,40)(H,37,41)/t29?,30-,31+,35+/m0/s1
• InChIKey: YUDJOXKWGWQRIQ-BABAAGAESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2'S,3R)-2'-(3,4-dimethoxybenzoyl)-2-oxo-N-phenyl-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-carboxamide
• IUPAC Traditional name: (1'R,2'S,3R)-2'-(3,4-dimethoxybenzoyl)-2-oxo-N-phenyl-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-carboxamide

Database IDs

• PubChem SID: 164247219
• PubChem CID: 16397640

CALCULATED PROPERTIES

• Acid pKa: 9.050335
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.3791924
• LogD (pH = 7.4): 5.3697824
• Log P: 5.3793135
• Molar Refractivity: 166.4088 cm^3
• Polarizability: 61.947433 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds