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

C30H26N4O3 — CID 51609076

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

(1R,3S,3aS,6aR)-1-(2-methylpropyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione (PubChem CID 51609076) has the molecular formula C30H26N4O3 and a molecular weight of 490.56 g/mol. Its IUPAC name is (1R,3S,3aS,6aR)-1-(2-methylpropyl)-5-phenylspiro[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)-1-(2-methylpropyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
• PubChem CID: 51609076
• Molecular Formula: C30H26N4O3
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.20
• IUPAC Name: (1R,3S,3aS,6aR)-1-(2-methylpropyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
• SMILES: CC(C)C[C@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12
• InChI: InChI=1S/C30H26N4O3/c1-17(2)16-22-24-25(28(37)33(27(24)36)18-10-4-3-5-11-18)30(32-22)20-13-7-9-15-23(20)34-26(35)19-12-6-8-14-21(19)31-29(30)34/h3-15,17,22,24-25,32H,16H2,1-2H3/t22-,24+,25-,30-/m1/s1
• InChIKey: XDVGEPILKNMMNB-NIVHOULJSA-N
• XLogP: 3.77
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	3.77
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)-1-(2-methylpropyl)-5-phenylspiro[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)-1-(2-methylpropyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione (CID 51609076) is (1R,3S,3aS,6aR)-1-(2-methylpropyl)-5-phenylspiro[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)-1-(2-methylpropyl)-5-phenylspiro[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)-1-(2-methylpropyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione is CC(C)C[C@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12.

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

The InChIKey is XDVGEPILKNMMNB-NIVHOULJSA-N. The full InChI is InChI=1S/C30H26N4O3/c1-17(2)16-22-24-25(28(37)33(27(24)36)18-10-4-3-5-11-18)30(32-22)20-13-7-9-15-23(20)34-26(35)19-12-6-8-14-21(19)31-29(30)34/h3-15,17,22,24-25,32H,16H2,1-2H3/t22-,24+,25-,30-/m1/s1.

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

(1R,3S,3aS,6aR)-1-(2-methylpropyl)-5-phenylspiro[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 490.56 g/mol, XLogP of 3.77, 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)-1-(2-methylpropyl)-5-phenylspiro[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 51609076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).