(1'S,2'R,3R,3'aS)-1'-acetyl-2'-(2H-1,3-benzodioxole-5-carbonyl)-7'-methoxy-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 191978
• Molecular Formular: C30H24N2O6
• Molecular Mass: 508.52136
• Monoisotopic Mass: 508.1634365
• SMILES: [C@]12([C@H]([C@H](N3[C@H]1C=Cc1c3ccc(c1)OC)C(=O)C)C(=O)c1cc3c(OCO3)cc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)C)[C@@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H24N2O6/c1-16(33)27-26(28(34)18-7-11-23-24(14-18)38-15-37-23)30(20-5-3-4-6-21(20)31-29(30)35)25-12-8-17-13-19(36-2)9-10-22(17)32(25)27/h3-14,25-27H,15H2,1-2H3,(H,31,35)/t25-,26+,27+,30+/m0/s1
• InChIKey: OQYASPNAHCBYHV-LSMVNSQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'R,3R,3'aS)-1'-acetyl-2'-(2H-1,3-benzodioxole-5-carbonyl)-7'-methoxy-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one
• IUPAC Traditional name: (1'S,2'R,3R,3'aS)-1'-acetyl-2'-(2H-1,3-benzodioxole-5-carbonyl)-7'-methoxy-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

Database IDs

• PubChem SID: 164247888
• PubChem CID: 16397769

CALCULATED PROPERTIES

• Acid pKa: 9.155177
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.0554466
• LogD (pH = 7.4): 4.0480375
• Log P: 4.055542
• Molar Refractivity: 140.9863 cm^3
• Polarizability: 53.0301 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds