methyl 2-[(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: 220434
• Molecular Formular: C32H28N4O5
• Molecular Mass: 548.58852
• Monoisotopic Mass: 548.20597002
• SMILES: n12c(C3([C@@H]4[C@@H](C(=O)N(C4=O)c4c(C(=O)OC)cccc4)C(N3)CC(C)C)c3c2cccc3)nc2c(c1=O)cccc2
• Canonical SMILES: COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)C1(NC2CC(C)C)c2ccccc2n2c1nc1ccccc1c2=O
• InChI: InChI=1S/C32H28N4O5/c1-17(2)16-22-25-26(29(39)35(28(25)38)23-14-8-5-11-19(23)30(40)41-3)32(34-22)20-12-6-9-15-24(20)36-27(37)18-10-4-7-13-21(18)33-31(32)36/h4-15,17,22,25-26,34H,16H2,1-3H3/t22?,25-,26+,32?/m0/s1
• InChIKey: JLNQDANHHJTZQX-NLNPIQNZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(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: methyl 2-[(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: 164276344
• PubChem CID: 17572244

CALCULATED PROPERTIES

• Acid pKa: 12.072411
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6519346
• LogD (pH = 7.4): 4.1227417
• Log P: 4.3265767
• Molar Refractivity: 151.7123 cm^3
• Polarizability: 57.792763 Å^3
• Polar Surface Area: 108.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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