methyl 2-[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]benzoate

C32H28N4O5 — CID 73399458

About methyl 2-[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]benzoate

methyl 2-[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]benzoate (PubChem CID 73399458) has the molecular formula C32H28N4O5 and a molecular weight of 548.60 g/mol. Its IUPAC name is methyl 2-[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]benzoate.

Molecular Properties

• Compound Name: methyl 2-[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]benzoate
• PubChem CID: 73399458
• Molecular Formula: C32H28N4O5
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.21
• IUPAC Name: methyl 2-[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]benzoate
• SMILES: COC(=O)c1ccccc1N1C(=O)C2C(CC(C)C)NC3(c4ccccc4-n4c3nc3ccccc3c4=O)C2C1=O
• InChI: InChI=1S/C32H28N4O5/c1-17(2)16-22-25-26(29(39)35(28(25)38)23-14-8-5-11-19(23)30(40)41-3)32(34-22)20-12-6-9-15-24(20)36-27(37)18-10-4-7-13-21(18)33-31(32)36/h4-15,17,22,25-26,34H,16H2,1-3H3
• InChIKey: JLNQDANHHJTZQX-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 110.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[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]benzoate?

The IUPAC name of methyl 2-[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]benzoate (CID 73399458) is methyl 2-[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]benzoate.

What is the SMILES notation for methyl 2-[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]benzoate?

The canonical SMILES for methyl 2-[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]benzoate is COC(=O)c1ccccc1N1C(=O)C2C(CC(C)C)NC3(c4ccccc4-n4c3nc3ccccc3c4=O)C2C1=O.

What is the InChIKey of methyl 2-[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]benzoate?

The InChIKey is JLNQDANHHJTZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O5/c1-17(2)16-22-25-26(29(39)35(28(25)38)23-14-8-5-11-19(23)30(40)41-3)32(34-22)20-12-6-9-15-24(20)36-27(37)18-10-4-7-13-21(18)33-31(32)36/h4-15,17,22,25-26,34H,16H2,1-3H3.

What are the key properties of methyl 2-[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]benzoate?

methyl 2-[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]benzoate has a molecular weight of 548.60 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[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]benzoate is sourced from PubChem (CID 73399458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).