13-cyclohexyl-6-[4-(2-ethyl-2,6-diazabicyclo[3.2.1]oct-3-yne-6-carbonyl)-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-(2-methylpropylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C44H52N6O5S — CID 91503458

About 13-cyclohexyl-6-[4-(2-ethyl-2,6-diazabicyclo[3.2.1]oct-3-yne-6-carbonyl)-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-(2-methylpropylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

13-cyclohexyl-6-[4-(2-ethyl-2,6-diazabicyclo[3.2.1]oct-3-yne-6-carbonyl)-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-(2-methylpropylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 91503458) has the molecular formula C44H52N6O5S and a molecular weight of 777.00 g/mol. Its IUPAC name is 13-cyclohexyl-6-[4-(2-ethyl-2,6-diazabicyclo[3.2.1]oct-3-yne-6-carbonyl)-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-(2-methylpropylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

• Compound Name: 13-cyclohexyl-6-[4-(2-ethyl-2,6-diazabicyclo[3.2.1]oct-3-yne-6-carbonyl)-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-(2-methylpropylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
• PubChem CID: 91503458
• Molecular Formula: C44H52N6O5S
• Molecular Weight: 777.00 g/mol
• Exact Mass: 776.37
• IUPAC Name: 13-cyclohexyl-6-[4-(2-ethyl-2,6-diazabicyclo[3.2.1]oct-3-yne-6-carbonyl)-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-(2-methylpropylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
• SMILES: CCN1C#CC2CC1CN2C(=O)c1cnn(C(C)C)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)CC(C)C)cc3n2C1
• InChI: InChI=1S/C44H52N6O5S/c1-7-47-18-17-33-22-34(47)25-48(33)44(52)38-23-45-50(28(4)5)41(38)32-19-31-20-35(55-6)14-16-36(31)42-40(29-11-9-8-10-12-29)37-15-13-30(21-39(37)49(42)24-32)43(51)46-56(53,54)26-27(2)3/h13-16,19-21,23,27-29,33-34H,7-12,22,24-26H2,1-6H3,(H,46,51)
• InChIKey: KDMJFONEOGVVJF-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 118.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.00
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-[4-(2-ethyl-2,6-diazabicyclo[3.2.1]oct-3-yne-6-carbonyl)-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-(2-methylpropylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The IUPAC name of 13-cyclohexyl-6-[4-(2-ethyl-2,6-diazabicyclo[3.2.1]oct-3-yne-6-carbonyl)-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-(2-methylpropylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 91503458) is 13-cyclohexyl-6-[4-(2-ethyl-2,6-diazabicyclo[3.2.1]oct-3-yne-6-carbonyl)-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-(2-methylpropylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

What is the SMILES notation for 13-cyclohexyl-6-[4-(2-ethyl-2,6-diazabicyclo[3.2.1]oct-3-yne-6-carbonyl)-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-(2-methylpropylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The canonical SMILES for 13-cyclohexyl-6-[4-(2-ethyl-2,6-diazabicyclo[3.2.1]oct-3-yne-6-carbonyl)-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-(2-methylpropylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is CCN1C#CC2CC1CN2C(=O)c1cnn(C(C)C)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)CC(C)C)cc3n2C1.

What is the InChIKey of 13-cyclohexyl-6-[4-(2-ethyl-2,6-diazabicyclo[3.2.1]oct-3-yne-6-carbonyl)-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-(2-methylpropylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The InChIKey is KDMJFONEOGVVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N6O5S/c1-7-47-18-17-33-22-34(47)25-48(33)44(52)38-23-45-50(28(4)5)41(38)32-19-31-20-35(55-6)14-16-36(31)42-40(29-11-9-8-10-12-29)37-15-13-30(21-39(37)49(42)24-32)43(51)46-56(53,54)26-27(2)3/h13-16,19-21,23,27-29,33-34H,7-12,22,24-26H2,1-6H3,(H,46,51).

What are the key properties of 13-cyclohexyl-6-[4-(2-ethyl-2,6-diazabicyclo[3.2.1]oct-3-yne-6-carbonyl)-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-(2-methylpropylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

13-cyclohexyl-6-[4-(2-ethyl-2,6-diazabicyclo[3.2.1]oct-3-yne-6-carbonyl)-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-(2-methylpropylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 777.00 g/mol, XLogP of 7.29, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-6-[4-(2-ethyl-2,6-diazabicyclo[3.2.1]oct-3-yne-6-carbonyl)-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-(2-methylpropylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 91503458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).