tert-butyl 13-cyclohexyl-6-[4-(4,4-dimethylpentoxycarbonyl)-1-methylpyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

C41H51N3O5 — CID 91186410

About tert-butyl 13-cyclohexyl-6-[4-(4,4-dimethylpentoxycarbonyl)-1-methylpyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

tert-butyl 13-cyclohexyl-6-[4-(4,4-dimethylpentoxycarbonyl)-1-methylpyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (PubChem CID 91186410) has the molecular formula C41H51N3O5 and a molecular weight of 665.87 g/mol. Its IUPAC name is tert-butyl 13-cyclohexyl-6-[4-(4,4-dimethylpentoxycarbonyl)-1-methylpyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 13-cyclohexyl-6-[4-(4,4-dimethylpentoxycarbonyl)-1-methylpyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
• PubChem CID: 91186410
• Molecular Formula: C41H51N3O5
• Molecular Weight: 665.87 g/mol
• Exact Mass: 665.38
• IUPAC Name: tert-butyl 13-cyclohexyl-6-[4-(4,4-dimethylpentoxycarbonyl)-1-methylpyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
• SMILES: COc1ccc2c(c1)C=C(c1c(C(=O)OCCCC(C)(C)C)cnn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21
• InChI: InChI=1S/C41H51N3O5/c1-40(2,3)19-12-20-48-39(46)33-24-42-43(7)36(33)29-21-28-22-30(47-8)16-18-31(28)37-35(26-13-10-9-11-14-26)32-17-15-27(23-34(32)44(37)25-29)38(45)49-41(4,5)6/h15-18,21-24,26H,9-14,19-20,25H2,1-8H3
• InChIKey: BOOQZKXTXLNYLV-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 84.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.87
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 13-cyclohexyl-6-[4-(4,4-dimethylpentoxycarbonyl)-1-methylpyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?

The IUPAC name of tert-butyl 13-cyclohexyl-6-[4-(4,4-dimethylpentoxycarbonyl)-1-methylpyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (CID 91186410) is tert-butyl 13-cyclohexyl-6-[4-(4,4-dimethylpentoxycarbonyl)-1-methylpyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.

What is the SMILES notation for tert-butyl 13-cyclohexyl-6-[4-(4,4-dimethylpentoxycarbonyl)-1-methylpyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?

The canonical SMILES for tert-butyl 13-cyclohexyl-6-[4-(4,4-dimethylpentoxycarbonyl)-1-methylpyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is COc1ccc2c(c1)C=C(c1c(C(=O)OCCCC(C)(C)C)cnn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21.

What is the InChIKey of tert-butyl 13-cyclohexyl-6-[4-(4,4-dimethylpentoxycarbonyl)-1-methylpyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?

The InChIKey is BOOQZKXTXLNYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N3O5/c1-40(2,3)19-12-20-48-39(46)33-24-42-43(7)36(33)29-21-28-22-30(47-8)16-18-31(28)37-35(26-13-10-9-11-14-26)32-17-15-27(23-34(32)44(37)25-29)38(45)49-41(4,5)6/h15-18,21-24,26H,9-14,19-20,25H2,1-8H3.

What are the key properties of tert-butyl 13-cyclohexyl-6-[4-(4,4-dimethylpentoxycarbonyl)-1-methylpyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?

tert-butyl 13-cyclohexyl-6-[4-(4,4-dimethylpentoxycarbonyl)-1-methylpyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate has a molecular weight of 665.87 g/mol, XLogP of 9.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 13-cyclohexyl-6-[4-(4,4-dimethylpentoxycarbonyl)-1-methylpyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is sourced from PubChem (CID 91186410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).