4-[(3'aR,6'aS)-4',6',12-trioxo-3'-(propan-2-yl)-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: 219904
• 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(OC(=O)C)cc4)C(N3)C(C)C)c3c2cccc3)nc2c(c1=O)cccc2
• Canonical SMILES: CC(=O)Oc1ccc(cc1)N1C(=O)[C@@H]2[C@H](C1=O)C1(NC2C(C)C)c2nc3ccccc3c(=O)n2c2c1cccc2
• InChI: InChI=1S/C31H26N4O5/c1-16(2)26-24-25(29(39)34(28(24)38)18-12-14-19(15-13-18)40-17(3)36)31(33-26)21-9-5-7-11-23(21)35-27(37)20-8-4-6-10-22(20)32-30(31)35/h4-16,24-26,33H,1-3H3/t24-,25-,26?,31?/m1/s1
• InChIKey: RVSUYFSVLQGCKJ-XARMTZMGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3'aR,6'aS)-4',6',12-trioxo-3'-(propan-2-yl)-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'-isopropyl-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: 164275814
• PubChem CID: 17571774

CALCULATED PROPERTIES

• Polarizability: 55.95859 Å^3
• Polar Surface Area: 108.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 12.098146
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8230252
• LogD (pH = 7.4): 3.3326247
• Log P: 3.5637457
• Molar Refractivity: 146.1414 cm^3

PROPERTIES

Product Information

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