4-[(1R,3R,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]benzoic acid

C31H26N4O5 — CID 95374769

About 4-[(1R,3R,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]benzoic acid

4-[(1R,3R,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]benzoic acid (PubChem CID 95374769) has the molecular formula C31H26N4O5 and a molecular weight of 534.57 g/mol. Its IUPAC name is 4-[(1R,3R,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R,3R,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]benzoic acid
• PubChem CID: 95374769
• Molecular Formula: C31H26N4O5
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.19
• IUPAC Name: 4-[(1R,3R,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]benzoic acid
• SMILES: CC(C)C[C@H]1N[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@@H]12
• InChI: InChI=1S/C31H26N4O5/c1-16(2)15-22-24-25(28(38)34(27(24)37)18-13-11-17(12-14-18)29(39)40)31(33-22)20-8-4-6-10-23(20)35-26(36)19-7-3-5-9-21(19)32-30(31)35/h3-14,16,22,24-25,33H,15H2,1-2H3,(H,39,40)/t22-,24+,25-,31+/m1/s1
• InChIKey: FOVYMHIGTUUOLV-VWONWBEMSA-N
• XLogP: 3.46
• TPSA: 121.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
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 4-[(1R,3R,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]benzoic acid?

The IUPAC name of 4-[(1R,3R,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]benzoic acid (CID 95374769) is 4-[(1R,3R,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]benzoic acid.

What is the SMILES notation for 4-[(1R,3R,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]benzoic acid?

The canonical SMILES for 4-[(1R,3R,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]benzoic acid is CC(C)C[C@H]1N[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@@H]12.

What is the InChIKey of 4-[(1R,3R,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]benzoic acid?

The InChIKey is FOVYMHIGTUUOLV-VWONWBEMSA-N. The full InChI is InChI=1S/C31H26N4O5/c1-16(2)15-22-24-25(28(38)34(27(24)37)18-13-11-17(12-14-18)29(39)40)31(33-22)20-8-4-6-10-23(20)35-26(36)19-7-3-5-9-21(19)32-30(31)35/h3-14,16,22,24-25,33H,15H2,1-2H3,(H,39,40)/t22-,24+,25-,31+/m1/s1.

What are the key properties of 4-[(1R,3R,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]benzoic acid?

4-[(1R,3R,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]benzoic acid has a molecular weight of 534.57 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3R,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]benzoic acid is sourced from PubChem (CID 95374769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).