(1R,3R,3aS,6aS)-5-(4-methoxyphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione

C31H28N4O4 — CID 163084397

About (1R,3R,3aS,6aS)-5-(4-methoxyphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione

(1R,3R,3aS,6aS)-5-(4-methoxyphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione (PubChem CID 163084397) has the molecular formula C31H28N4O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is (1R,3R,3aS,6aS)-5-(4-methoxyphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione.

Molecular Properties

• Compound Name: (1R,3R,3aS,6aS)-5-(4-methoxyphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
• PubChem CID: 163084397
• Molecular Formula: C31H28N4O4
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.21
• IUPAC Name: (1R,3R,3aS,6aS)-5-(4-methoxyphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
• SMILES: COc1ccc(N2C(=O)[C@@H]3[C@@H](CC(C)C)N[C@@]4(c5ccccc5-n5c4nc4ccccc4c5=O)[C@H]3C2=O)cc1
• InChI: InChI=1S/C31H28N4O4/c1-17(2)16-23-25-26(29(38)34(28(25)37)18-12-14-19(39-3)15-13-18)31(33-23)21-9-5-7-11-24(21)35-27(36)20-8-4-6-10-22(20)32-30(31)35/h4-15,17,23,25-26,33H,16H2,1-3H3/t23-,25-,26-,31+/m1/s1
• InChIKey: AVFBKEMEDHVKBB-NCNKQOTDSA-N
• XLogP: 3.78
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aS,6aS)-5-(4-methoxyphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?

The IUPAC name of (1R,3R,3aS,6aS)-5-(4-methoxyphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione (CID 163084397) is (1R,3R,3aS,6aS)-5-(4-methoxyphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione.

What is the SMILES notation for (1R,3R,3aS,6aS)-5-(4-methoxyphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?

The canonical SMILES for (1R,3R,3aS,6aS)-5-(4-methoxyphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione is COc1ccc(N2C(=O)[C@@H]3[C@@H](CC(C)C)N[C@@]4(c5ccccc5-n5c4nc4ccccc4c5=O)[C@H]3C2=O)cc1.

What is the InChIKey of (1R,3R,3aS,6aS)-5-(4-methoxyphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?

The InChIKey is AVFBKEMEDHVKBB-NCNKQOTDSA-N. The full InChI is InChI=1S/C31H28N4O4/c1-17(2)16-23-25-26(29(38)34(28(25)37)18-12-14-19(39-3)15-13-18)31(33-23)21-9-5-7-11-24(21)35-27(36)20-8-4-6-10-22(20)32-30(31)35/h4-15,17,23,25-26,33H,16H2,1-3H3/t23-,25-,26-,31+/m1/s1.

What are the key properties of (1R,3R,3aS,6aS)-5-(4-methoxyphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?

(1R,3R,3aS,6aS)-5-(4-methoxyphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione has a molecular weight of 520.59 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,3aS,6aS)-5-(4-methoxyphenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione is sourced from PubChem (CID 163084397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).