(3'aR,6'aS)-5'-(2-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: 221773
• Molecular Formular: C30H26N4O4
• Molecular Mass: 506.55184
• Monoisotopic Mass: 506.19540533
• SMILES: n12c(C3([C@@H]4[C@@H](C(=O)N(C4=O)c4c(OC)cccc4)C(N3)C(C)C)c3c2cccc3)nc2c(c1=O)cccc2
• Canonical SMILES: COc1ccccc1N1C(=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)21-14-8-9-15-22(21)38-3)30(32-25)18-11-5-7-13-20(18)34-26(35)17-10-4-6-12-19(17)31-29(30)34/h4-16,23-25,32H,1-3H3/t23-,24-,25?,30?/m1/s1
• InChIKey: KHTZZYKUGADTOA-IOUQQSKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aR,6'aS)-5'-(2-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'-(2-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: 164277683
• PubChem CID: 42648896

CALCULATED PROPERTIES

• Acid pKa: 12.056916
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.058094
• LogD (pH = 7.4): 3.5676754
• Log P: 3.7988133
• Molar Refractivity: 141.4722 cm^3
• Polarizability: 54.04037 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