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]phenyl acetate

• ChemBase ID: 219882
• Molecular Formular: C32H28N4O5
• Molecular Mass: 548.58852
• Monoisotopic Mass: 548.20597002
• SMILES: n12c(C3([C@@H]4[C@@H](C(=O)N(C4=O)c4ccc(OC(=O)C)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)OC(=O)C)c1nc3ccccc3c(=O)n1c1c2cccc1)C
• InChI: InChI=1S/C32H28N4O5/c1-17(2)16-24-26-27(30(40)35(29(26)39)19-12-14-20(15-13-19)41-18(3)37)32(34-24)22-9-5-7-11-25(22)36-28(38)21-8-4-6-10-23(21)33-31(32)36/h4-15,17,24,26-27,34H,16H2,1-3H3/t24?,26-,27+,32?/m0/s1
• InChIKey: OZLXOQNGWOTNQH-WYOGGBHTSA-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]phenyl acetate
• 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]phenyl acetate

Database IDs

• PubChem SID: 164275792
• PubChem CID: 17571758

CALCULATED PROPERTIES

• Acid pKa: 12.10448
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2557185
• LogD (pH = 7.4): 3.726538
• Log P: 3.9303606
• Molar Refractivity: 150.8194 cm^3
• Polarizability: 57.796932 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