(3'aR,6'aS)-5'-(4-methoxyphenyl)-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: 221727
• Molecular Formular: C30H26N4O4
• Molecular Mass: 506.55184
• Monoisotopic Mass: 506.19540533
• SMILES: n12c(C3([C@@H]4[C@@H](C(=O)N(C4=O)c4ccc(cc4)OC)C(N3)C(C)C)c3c2cccc3)nc2c(c1=O)cccc2
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@@H]2[C@H](C1=O)C1(NC2C(C)C)c2ccccc2n2c1nc1ccccc1c2=O
• InChI: InChI=1S/C30H26N4O4/c1-16(2)25-23-24(28(37)33(27(23)36)17-12-14-18(38-3)15-13-17)30(32-25)20-9-5-7-11-22(20)34-26(35)19-8-4-6-10-21(19)31-29(30)34/h4-16,23-25,32H,1-3H3/t23-,24-,25?,30?/m1/s1
• InChIKey: TXJYMBKKUNROPH-IOUQQSKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aR,6'aS)-5'-(4-methoxyphenyl)-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)-3'-isopropyl-5'-(4-methoxyphenyl)-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: 164277637
• PubChem CID: 42648883

CALCULATED PROPERTIES

• Acid pKa: 12.099759
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.058093
• LogD (pH = 7.4): 3.5676932
• Log P: 3.7988133
• Molar Refractivity: 141.4722 cm^3
• Polarizability: 54.037964 Å^3
• Polar Surface Area: 91.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds