[4-[(1S,3S,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]phenyl] acetate

C32H28N4O5 — CID 95374748

About [4-[(1S,3S,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]phenyl] acetate

[4-[(1S,3S,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]phenyl] acetate (PubChem CID 95374748) has the molecular formula C32H28N4O5 and a molecular weight of 548.60 g/mol. Its IUPAC name is [4-[(1S,3S,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]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(1S,3S,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]phenyl] acetate
• PubChem CID: 95374748
• Molecular Formula: C32H28N4O5
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.21
• IUPAC Name: [4-[(1S,3S,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]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](CC(C)C)N[C@]4(c5ccccc5-n5c4nc4ccccc4c5=O)[C@H]3C2=O)cc1
• InChI: InChI=1S/C32H28N4O5/c1-17(2)16-24-26-27(30(40)35(29(26)39)19-12-14-20(15-13-19)41-18(3)37)32(34-24)22-9-5-7-11-25(22)36-28(38)21-8-4-6-10-23(21)33-31(32)36/h4-15,17,24,26-27,34H,16H2,1-3H3/t24-,26-,27+,32+/m0/s1
• InChIKey: OZLXOQNGWOTNQH-DXHIYDNGSA-N
• XLogP: 3.69
• 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	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,3S,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]phenyl] acetate?

The IUPAC name of [4-[(1S,3S,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]phenyl] acetate (CID 95374748) is [4-[(1S,3S,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]phenyl] acetate.

What is the SMILES notation for [4-[(1S,3S,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]phenyl] acetate?

The canonical SMILES for [4-[(1S,3S,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]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](CC(C)C)N[C@]4(c5ccccc5-n5c4nc4ccccc4c5=O)[C@H]3C2=O)cc1.

What is the InChIKey of [4-[(1S,3S,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]phenyl] acetate?

The InChIKey is OZLXOQNGWOTNQH-DXHIYDNGSA-N. The full InChI is InChI=1S/C32H28N4O5/c1-17(2)16-24-26-27(30(40)35(29(26)39)19-12-14-20(15-13-19)41-18(3)37)32(34-24)22-9-5-7-11-25(22)36-28(38)21-8-4-6-10-23(21)33-31(32)36/h4-15,17,24,26-27,34H,16H2,1-3H3/t24-,26-,27+,32+/m0/s1.

What are the key properties of [4-[(1S,3S,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]phenyl] acetate?

[4-[(1S,3S,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]phenyl] acetate has a molecular weight of 548.60 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1S,3S,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]phenyl] acetate is sourced from PubChem (CID 95374748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).