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

C31H28N4O3 — CID 51527077

About (1R,3S,3aS,6aR)-5-(3,5-dimethylphenyl)-1-propan-2-ylspiro[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-(3,5-dimethylphenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione (PubChem CID 51527077) has the molecular formula C31H28N4O3 and a molecular weight of 504.59 g/mol. Its IUPAC name is (1R,3S,3aS,6aR)-5-(3,5-dimethylphenyl)-1-propan-2-ylspiro[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-(3,5-dimethylphenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
• PubChem CID: 51527077
• Molecular Formula: C31H28N4O3
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.22
• IUPAC Name: (1R,3S,3aS,6aR)-5-(3,5-dimethylphenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
• SMILES: Cc1cc(C)cc(N2C(=O)[C@H]3[C@@H](C(C)C)N[C@]4(c5ccccc5-n5c4nc4ccccc4c5=O)[C@H]3C2=O)c1
• InChI: InChI=1S/C31H28N4O3/c1-16(2)26-24-25(29(38)34(28(24)37)19-14-17(3)13-18(4)15-19)31(33-26)21-10-6-8-12-23(21)35-27(36)20-9-5-7-11-22(20)32-30(31)35/h5-16,24-26,33H,1-4H3/t24-,25-,26-,31-/m1/s1
• InChIKey: ONPSCLYQULSHMH-YSRRZRNESA-N
• XLogP: 3.99
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	3.99
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-(3,5-dimethylphenyl)-1-propan-2-ylspiro[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-(3,5-dimethylphenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione (CID 51527077) is (1R,3S,3aS,6aR)-5-(3,5-dimethylphenyl)-1-propan-2-ylspiro[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-(3,5-dimethylphenyl)-1-propan-2-ylspiro[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-(3,5-dimethylphenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione is Cc1cc(C)cc(N2C(=O)[C@H]3[C@@H](C(C)C)N[C@]4(c5ccccc5-n5c4nc4ccccc4c5=O)[C@H]3C2=O)c1.

What is the InChIKey of (1R,3S,3aS,6aR)-5-(3,5-dimethylphenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?

The InChIKey is ONPSCLYQULSHMH-YSRRZRNESA-N. The full InChI is InChI=1S/C31H28N4O3/c1-16(2)26-24-25(29(38)34(28(24)37)19-14-17(3)13-18(4)15-19)31(33-26)21-10-6-8-12-23(21)35-27(36)20-9-5-7-11-22(20)32-30(31)35/h5-16,24-26,33H,1-4H3/t24-,25-,26-,31-/m1/s1.

What are the key properties of (1R,3S,3aS,6aR)-5-(3,5-dimethylphenyl)-1-propan-2-ylspiro[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-(3,5-dimethylphenyl)-1-propan-2-ylspiro[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 3.99, 2 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-(3,5-dimethylphenyl)-1-propan-2-ylspiro[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 51527077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).