4-[(3'aR,6'aS)-3'-(2-methylpropyl)-4',6',12-trioxo-3',3'a,4',5',6',6'a-hexahydro-2'H,12H-spiro[indolo[2,1-b]quinazoline-6,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoic acid

• ChemBase ID: 220413
• Molecular Formular: C31H26N4O5
• Molecular Mass: 534.56194
• Monoisotopic Mass: 534.19031995
• SMILES: n12c(C3([C@@H]4[C@@H](C(=O)N(C4=O)c4ccc(C(=O)O)cc4)C(N3)CC(C)C)c3c2cccc3)nc2c(c1=O)cccc2
• Canonical SMILES: CC(CC1NC2([C@@H]3[C@H]1C(=O)N(C3=O)c1ccc(cc1)C(=O)O)c1ccccc1n1c2nc2ccccc2c1=O)C
• InChI: InChI=1S/C31H26N4O5/c1-16(2)15-22-24-25(28(38)34(27(24)37)18-13-11-17(12-14-18)29(39)40)31(33-22)20-8-4-6-10-23(20)35-26(36)19-7-3-5-9-21(19)32-30(31)35/h3-14,16,22,24-25,33H,15H2,1-2H3,(H,39,40)/t22?,24-,25+,31?/m0/s1
• InChIKey: FOVYMHIGTUUOLV-CGFQQYPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3'aR,6'aS)-3'-(2-methylpropyl)-4',6',12-trioxo-3',3'a,4',5',6',6'a-hexahydro-2'H,12H-spiro[indolo[2,1-b]quinazoline-6,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoic acid
• IUPAC Traditional name: 4-[(3'aR,6'aS)-3'-(2-methylpropyl)-4',6',12-trioxo-2',3',3'a,6'a-tetrahydrospiro[indolo[2,1-b]quinazoline-6,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoic acid

Database IDs

• PubChem SID: 164276323
• PubChem CID: 17572225

CALCULATED PROPERTIES

• Acid pKa: 4.0306945
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.5716704
• LogD (pH = 7.4): 1.215103
• Log P: 1.5626193
• Molar Refractivity: 146.9432 cm^3
• Polarizability: 55.70223 Å^3
• Polar Surface Area: 119.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: cluster with 10% couropitine
• Classification: Derivatives & analogs of Natural Compounds