ethyl 4-[(1R,3S,3aS,6aS)-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

C33H30N4O5 — CID 163079411

About ethyl 4-[(1R,3S,3aS,6aS)-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

ethyl 4-[(1R,3S,3aS,6aS)-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 163079411) has the molecular formula C33H30N4O5 and a molecular weight of 562.63 g/mol. Its IUPAC name is ethyl 4-[(1R,3S,3aS,6aS)-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: ethyl 4-[(1R,3S,3aS,6aS)-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: 163079411
• Molecular Formula: C33H30N4O5
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.22
• IUPAC Name: ethyl 4-[(1R,3S,3aS,6aS)-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: CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](CC(C)C)N[C@]4(c5ccccc5-n5c4nc4ccccc4c5=O)[C@H]3C2=O)cc1
• InChI: InChI=1S/C33H30N4O5/c1-4-42-31(41)19-13-15-20(16-14-19)36-29(39)26-24(17-18(2)3)35-33(27(26)30(36)40)22-10-6-8-12-25(22)37-28(38)21-9-5-7-11-23(21)34-32(33)37/h5-16,18,24,26-27,35H,4,17H2,1-3H3/t24-,26-,27-,33-/m1/s1
• InChIKey: YTXRGEUFEWAHGI-YULHQMJRSA-N
• XLogP: 3.94
• TPSA: 110.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	3.94
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 ethyl 4-[(1R,3S,3aS,6aS)-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 ethyl 4-[(1R,3S,3aS,6aS)-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 163079411) is ethyl 4-[(1R,3S,3aS,6aS)-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 ethyl 4-[(1R,3S,3aS,6aS)-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 ethyl 4-[(1R,3S,3aS,6aS)-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 CCOC(=O)c1ccc(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 ethyl 4-[(1R,3S,3aS,6aS)-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 YTXRGEUFEWAHGI-YULHQMJRSA-N. The full InChI is InChI=1S/C33H30N4O5/c1-4-42-31(41)19-13-15-20(16-14-19)36-29(39)26-24(17-18(2)3)35-33(27(26)30(36)40)22-10-6-8-12-25(22)37-28(38)21-9-5-7-11-23(21)34-32(33)37/h5-16,18,24,26-27,35H,4,17H2,1-3H3/t24-,26-,27-,33-/m1/s1.

What are the key properties of ethyl 4-[(1R,3S,3aS,6aS)-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?

ethyl 4-[(1R,3S,3aS,6aS)-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 562.63 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R,3S,3aS,6aS)-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 163079411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).