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

C31H28N4O3 — CID 51526077

About (1R,3S,3aS,6aR)-5-(2-methylphenyl)-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,3S,3aS,6aR)-5-(2-methylphenyl)-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 51526077) has the molecular formula C31H28N4O3 and a molecular weight of 504.59 g/mol. Its IUPAC name is (1R,3S,3aS,6aR)-5-(2-methylphenyl)-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,3S,3aS,6aR)-5-(2-methylphenyl)-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: 51526077
• Molecular Formula: C31H28N4O3
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.22
• IUPAC Name: (1R,3S,3aS,6aR)-5-(2-methylphenyl)-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: Cc1ccccc1N1C(=O)[C@H]2[C@@H](CC(C)C)N[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O
• InChI: InChI=1S/C31H28N4O3/c1-17(2)16-22-25-26(29(38)34(28(25)37)23-14-8-4-10-18(23)3)31(33-22)20-12-6-9-15-24(20)35-27(36)19-11-5-7-13-21(19)32-30(31)35/h4-15,17,22,25-26,33H,16H2,1-3H3/t22-,25+,26-,31-/m1/s1
• InChIKey: CNYZHUHGSXMGTD-DXSIMJTGSA-N
• XLogP: 4.07
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aS,6aR)-5-(2-methylphenyl)-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,3S,3aS,6aR)-5-(2-methylphenyl)-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 51526077) is (1R,3S,3aS,6aR)-5-(2-methylphenyl)-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,3S,3aS,6aR)-5-(2-methylphenyl)-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,3S,3aS,6aR)-5-(2-methylphenyl)-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 Cc1ccccc1N1C(=O)[C@H]2[C@@H](CC(C)C)N[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O.

What is the InChIKey of (1R,3S,3aS,6aR)-5-(2-methylphenyl)-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 CNYZHUHGSXMGTD-DXSIMJTGSA-N. The full InChI is InChI=1S/C31H28N4O3/c1-17(2)16-22-25-26(29(38)34(28(25)37)23-14-8-4-10-18(23)3)31(33-22)20-12-6-9-15-24(20)35-27(36)19-11-5-7-13-21(19)32-30(31)35/h4-15,17,22,25-26,33H,16H2,1-3H3/t22-,25+,26-,31-/m1/s1.

What are the key properties of (1R,3S,3aS,6aR)-5-(2-methylphenyl)-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,3S,3aS,6aR)-5-(2-methylphenyl)-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 504.59 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,3aS,6aR)-5-(2-methylphenyl)-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 51526077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).