[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate

C30H40BrN3O5 — CID 169001468

About [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate

[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate (PubChem CID 169001468) has the molecular formula C30H40BrN3O5 and a molecular weight of 602.57 g/mol. Its IUPAC name is [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate
• PubChem CID: 169001468
• Molecular Formula: C30H40BrN3O5
• Molecular Weight: 602.57 g/mol
• Exact Mass: 601.22
• IUPAC Name: [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate
• SMILES: CCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(c(Br)n4C(=O)OC(OC(=O)C(C)(C)C)C(C)C)C[C@H]2N(C)C1
• InChI: InChI=1S/C30H40BrN3O5/c1-9-33(10-2)26(35)18-14-20-19-12-11-13-22-24(19)21(15-23(20)32(8)16-18)25(31)34(22)29(37)39-27(17(3)4)38-28(36)30(5,6)7/h11-14,17-18,23,27H,9-10,15-16H2,1-8H3/t18-,23-,27?/m1/s1
• InChIKey: PJNLRPOQVIQBHY-DLFLQPIISA-N
• XLogP: 5.70
• TPSA: 81.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.57
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate?

The IUPAC name of [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate (CID 169001468) is [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate.

What is the SMILES notation for [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate?

The canonical SMILES for [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate is CCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(c(Br)n4C(=O)OC(OC(=O)C(C)(C)C)C(C)C)C[C@H]2N(C)C1.

What is the InChIKey of [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate?

The InChIKey is PJNLRPOQVIQBHY-DLFLQPIISA-N. The full InChI is InChI=1S/C30H40BrN3O5/c1-9-33(10-2)26(35)18-14-20-19-12-11-13-22-24(19)21(15-23(20)32(8)16-18)25(31)34(22)29(37)39-27(17(3)4)38-28(36)30(5,6)7/h11-14,17-18,23,27H,9-10,15-16H2,1-8H3/t18-,23-,27?/m1/s1.

What are the key properties of [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate?

[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate has a molecular weight of 602.57 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate is sourced from PubChem (CID 169001468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).