2-phenylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione

C29H22N4O3 — CID 73399397

About 2-phenylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione

2-phenylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione (PubChem CID 73399397) has the molecular formula C29H22N4O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-phenylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione.

Molecular Properties

• Compound Name: 2-phenylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione
• PubChem CID: 73399397
• Molecular Formula: C29H22N4O3
• Molecular Weight: 474.52 g/mol
• Exact Mass: 474.17
• IUPAC Name: 2-phenylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione
• SMILES: O=C1C2C3CCCN3C3(c4ccccc4-n4c3nc3ccccc3c4=O)C2C(=O)N1c1ccccc1
• InChI: InChI=1S/C29H22N4O3/c34-25-18-11-4-6-13-20(18)30-28-29(19-12-5-7-14-21(19)33(25)28)24-23(22-15-8-16-31(22)29)26(35)32(27(24)36)17-9-2-1-3-10-17/h1-7,9-14,22-24H,8,15-16H2
• InChIKey: JTXZFCOBEYXRAY-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 75.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.52
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
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 2-phenylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione?

The IUPAC name of 2-phenylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione (CID 73399397) is 2-phenylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione.

What is the SMILES notation for 2-phenylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione?

The canonical SMILES for 2-phenylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione is O=C1C2C3CCCN3C3(c4ccccc4-n4c3nc3ccccc3c4=O)C2C(=O)N1c1ccccc1.

What is the InChIKey of 2-phenylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione?

The InChIKey is JTXZFCOBEYXRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O3/c34-25-18-11-4-6-13-20(18)30-28-29(19-12-5-7-14-21(19)33(25)28)24-23(22-15-8-16-31(22)29)26(35)32(27(24)36)17-9-2-1-3-10-17/h1-7,9-14,22-24H,8,15-16H2.

What are the key properties of 2-phenylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione?

2-phenylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione has a molecular weight of 474.52 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione is sourced from PubChem (CID 73399397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).