(3'aR,6'aS)-5'-(2,6-dimethylphenyl)-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]-4',6',12-trione

• ChemBase ID: 221854
• Molecular Formular: C31H28N4O3
• Molecular Mass: 504.57902
• Monoisotopic Mass: 504.21614078
• SMILES: n12c(C3([C@@H]4[C@@H](C(=O)N(C4=O)c4c(cccc4C)C)C(N3)C(C)C)c3c2cccc3)nc2c(c1=O)cccc2
• Canonical SMILES: CC(C1NC2([C@@H]3[C@H]1C(=O)N(C3=O)c1c(C)cccc1C)c1ccccc1n1c2nc2ccccc2c1=O)C
• InChI: InChI=1S/C31H28N4O3/c1-16(2)25-23-24(29(38)35(28(23)37)26-17(3)10-9-11-18(26)4)31(33-25)20-13-6-8-15-22(20)34-27(36)19-12-5-7-14-21(19)32-30(31)34/h5-16,23-25,33H,1-4H3/t23-,24-,25?,31?/m1/s1
• InChIKey: MPQDZIAUPAVXAD-DUTAWUFQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aR,6'aS)-5'-(2,6-dimethylphenyl)-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]-4',6',12-trione
• IUPAC Traditional name: (3'aR,6'aS)-5'-(2,6-dimethylphenyl)-3'-isopropyl-2',3',3'a,6'a-tetrahydrospiro[indolo[2,1-b]quinazoline-6,1'-pyrrolo[3,4-c]pyrrole]-4',6',12-trione

Database IDs

• PubChem SID: 164277764
• PubChem CID: 42648914

CALCULATED PROPERTIES

• Acid pKa: 12.093486
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.242607
• LogD (pH = 7.4): 4.752205
• Log P: 4.9833274
• Molar Refractivity: 145.0914 cm^3
• Polarizability: 55.04746 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds