6-(1-cyclobutyl-4-formyl-3-methylpyrazol-5-yl)-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfinyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane

C44H56N6O4S — CID 143891888

About 6-(1-cyclobutyl-4-formyl-3-methylpyrazol-5-yl)-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfinyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane

6-(1-cyclobutyl-4-formyl-3-methylpyrazol-5-yl)-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfinyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 143891888) has the molecular formula C44H56N6O4S and a molecular weight of 765.04 g/mol. Its IUPAC name is 6-(1-cyclobutyl-4-formyl-3-methylpyrazol-5-yl)-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfinyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

• Compound Name: 6-(1-cyclobutyl-4-formyl-3-methylpyrazol-5-yl)-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfinyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane
• PubChem CID: 143891888
• Molecular Formula: C44H56N6O4S
• Molecular Weight: 765.04 g/mol
• Exact Mass: 764.41
• IUPAC Name: 6-(1-cyclobutyl-4-formyl-3-methylpyrazol-5-yl)-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfinyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane
• SMILES: CN1CC2CC1CN2C.COc1ccc2c(c1)C=C(c1c(C=O)c(C)nn1C1CCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)C(C)C)cc21
• InChI: InChI=1S/C37H42N4O4S.C7H14N2/c1-22(2)46(44)39-37(43)25-13-15-31-33(19-25)40-20-27(35-32(21-42)23(3)38-41(35)28-11-8-12-28)17-26-18-29(45-4)14-16-30(26)36(40)34(31)24-9-6-5-7-10-24;1-8-4-7-3-6(8)5-9(7)2/h13-19,21-22,24,28H,5-12,20H2,1-4H3,(H,39,43);6-7H,3-5H2,1-2H3
• InChIKey: NXDJKZLENKSFDS-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 101.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.04
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclobutyl-4-formyl-3-methylpyrazol-5-yl)-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfinyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane?

The IUPAC name of 6-(1-cyclobutyl-4-formyl-3-methylpyrazol-5-yl)-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfinyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane (CID 143891888) is 6-(1-cyclobutyl-4-formyl-3-methylpyrazol-5-yl)-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfinyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane.

What is the SMILES notation for 6-(1-cyclobutyl-4-formyl-3-methylpyrazol-5-yl)-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfinyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane?

The canonical SMILES for 6-(1-cyclobutyl-4-formyl-3-methylpyrazol-5-yl)-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfinyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane is CN1CC2CC1CN2C.COc1ccc2c(c1)C=C(c1c(C=O)c(C)nn1C1CCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)C(C)C)cc21.

What is the InChIKey of 6-(1-cyclobutyl-4-formyl-3-methylpyrazol-5-yl)-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfinyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane?

The InChIKey is NXDJKZLENKSFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O4S.C7H14N2/c1-22(2)46(44)39-37(43)25-13-15-31-33(19-25)40-20-27(35-32(21-42)23(3)38-41(35)28-11-8-12-28)17-26-18-29(45-4)14-16-30(26)36(40)34(31)24-9-6-5-7-10-24;1-8-4-7-3-6(8)5-9(7)2/h13-19,21-22,24,28H,5-12,20H2,1-4H3,(H,39,43);6-7H,3-5H2,1-2H3.

What are the key properties of 6-(1-cyclobutyl-4-formyl-3-methylpyrazol-5-yl)-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfinyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane?

6-(1-cyclobutyl-4-formyl-3-methylpyrazol-5-yl)-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfinyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 765.04 g/mol, XLogP of 7.77, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-cyclobutyl-4-formyl-3-methylpyrazol-5-yl)-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfinyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 143891888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).