ethyl 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]benzoate

• ChemBase ID: 220145
• Molecular Formular: C33H30N4O5
• Molecular Mass: 562.6151
• Monoisotopic Mass: 562.22162008
• SMILES: n12c(C3([C@@H]4[C@@H](C(=O)N(C4=O)c4ccc(C(=O)OCC)cc4)C(N3)CC(C)C)c3c2cccc3)nc2c(c1=O)cccc2
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@@H]2[C@H](C1=O)C1(NC2CC(C)C)c2nc3ccccc3c(=O)n2c2c1cccc2
• InChI: InChI=1S/C33H30N4O5/c1-4-42-31(41)19-13-15-20(16-14-19)36-29(39)26-24(17-18(2)3)35-33(27(26)30(36)40)22-10-6-8-12-25(22)37-28(38)21-9-5-7-11-23(21)34-32(33)37/h5-16,18,24,26-27,35H,4,17H2,1-3H3/t24?,26-,27+,33?/m0/s1
• InChIKey: YTXRGEUFEWAHGI-DCNQYSETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 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]benzoate
• IUPAC Traditional name: ethyl 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]benzoate

Database IDs

• PubChem SID: 164276055
• PubChem CID: 17571989

CALCULATED PROPERTIES

• Acid pKa: 12.093683
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0087426
• LogD (pH = 7.4): 4.479558
• Log P: 4.6833844
• Molar Refractivity: 156.4609 cm^3
• Polarizability: 59.629166 Å^3
• Polar Surface Area: 108.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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