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

C32H30N4O3 — CID 162973665

About (1R,3R,3aS,6aS)-5-(4-ethylphenyl)-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-ethylphenyl)-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 162973665) has the molecular formula C32H30N4O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is (1R,3R,3aS,6aS)-5-(4-ethylphenyl)-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-ethylphenyl)-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: 162973665
• Molecular Formula: C32H30N4O3
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.23
• IUPAC Name: (1R,3R,3aS,6aS)-5-(4-ethylphenyl)-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: CCc1ccc(N2C(=O)[C@@H]3[C@@H](CC(C)C)N[C@@]4(c5ccccc5-n5c4nc4ccccc4c5=O)[C@H]3C2=O)cc1
• InChI: InChI=1S/C32H30N4O3/c1-4-19-13-15-20(16-14-19)35-29(38)26-24(17-18(2)3)34-32(27(26)30(35)39)22-10-6-8-12-25(22)36-28(37)21-9-5-7-11-23(21)33-31(32)36/h5-16,18,24,26-27,34H,4,17H2,1-3H3/t24-,26-,27-,32+/m1/s1
• InChIKey: VAJGBRVCDUWFNJ-WQYXYVTESA-N
• XLogP: 4.33
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	4.33
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,3R,3aS,6aS)-5-(4-ethylphenyl)-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-ethylphenyl)-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 162973665) is (1R,3R,3aS,6aS)-5-(4-ethylphenyl)-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-ethylphenyl)-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-ethylphenyl)-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 CCc1ccc(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-ethylphenyl)-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 VAJGBRVCDUWFNJ-WQYXYVTESA-N. The full InChI is InChI=1S/C32H30N4O3/c1-4-19-13-15-20(16-14-19)35-29(38)26-24(17-18(2)3)34-32(27(26)30(35)39)22-10-6-8-12-25(22)36-28(37)21-9-5-7-11-23(21)33-31(32)36/h5-16,18,24,26-27,34H,4,17H2,1-3H3/t24-,26-,27-,32+/m1/s1.

What are the key properties of (1R,3R,3aS,6aS)-5-(4-ethylphenyl)-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-ethylphenyl)-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 518.62 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,3aS,6aS)-5-(4-ethylphenyl)-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 162973665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).