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

• ChemBase ID: 202685
• Molecular Formular: C37H30N2O6
• Molecular Mass: 598.6439
• Monoisotopic Mass: 598.21038669
• SMILES: [C@@]12([C@@H]3N([C@@H]([C@H]1C(=O)c1cc4c(OCO4)cc1)C(=O)c1cc(OC)ccc1)c1c(C(=C3)C)cc(cc1)C)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cccc(c1)C(=O)[C@H]1N2c3ccc(cc3C(=C[C@@H]2[C@]2([C@@H]1C(=O)c1ccc3c(c1)OCO3)C(=O)Nc1c2cccc1)C)C
• InChI: InChI=1S/C37H30N2O6/c1-20-11-13-28-25(15-20)21(2)16-31-37(26-9-4-5-10-27(26)38-36(37)42)32(34(40)23-12-14-29-30(18-23)45-19-44-29)33(39(28)31)35(41)22-7-6-8-24(17-22)43-3/h4-18,31-33H,19H2,1-3H3,(H,38,42)/t31-,32+,33+,37-/m1/s1
• InChIKey: VDKDCQCYZSIFDO-JMNGKNCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-2'-(2H-1,3-benzodioxole-5-carbonyl)-1'-(3-methoxybenzoyl)-5',7'-dimethyl-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'S,3R,3'aR)-2'-(2H-1,3-benzodioxole-5-carbonyl)-1'-(3-methoxybenzoyl)-5',7'-dimethyl-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

Database IDs

• PubChem SID: 164258595
• PubChem CID: 16400297

CALCULATED PROPERTIES

• Acid pKa: 9.5827875
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 6.292936
• LogD (pH = 7.4): 6.2901525
• Log P: 6.2929716
• Molar Refractivity: 170.5755 cm^3
• Polarizability: 64.35095 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds