13-cyclohexyl-N-cyclopropylsulfonyl-3-hydroxy-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C34H38N4O5S — CID 71064696

About 13-cyclohexyl-N-cyclopropylsulfonyl-3-hydroxy-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

13-cyclohexyl-N-cyclopropylsulfonyl-3-hydroxy-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 71064696) has the molecular formula C34H38N4O5S and a molecular weight of 614.77 g/mol. Its IUPAC name is 13-cyclohexyl-N-cyclopropylsulfonyl-3-hydroxy-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

• Compound Name: 13-cyclohexyl-N-cyclopropylsulfonyl-3-hydroxy-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
• PubChem CID: 71064696
• Molecular Formula: C34H38N4O5S
• Molecular Weight: 614.77 g/mol
• Exact Mass: 614.26
• IUPAC Name: 13-cyclohexyl-N-cyclopropylsulfonyl-3-hydroxy-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
• SMILES: CN1CC2CC1CN2C(=O)C1=Cc2cc(O)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C4CC4)cc3n2C1
• InChI: InChI=1S/C34H38N4O5S/c1-36-18-25-16-24(36)19-37(25)34(41)23-13-22-14-26(39)8-12-28(22)32-31(20-5-3-2-4-6-20)29-11-7-21(15-30(29)38(32)17-23)33(40)35-44(42,43)27-9-10-27/h7-8,11-15,20,24-25,27,39H,2-6,9-10,16-19H2,1H3,(H,35,40)
• InChIKey: DJQCYXHYBBUMPX-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 111.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.77
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-N-cyclopropylsulfonyl-3-hydroxy-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The IUPAC name of 13-cyclohexyl-N-cyclopropylsulfonyl-3-hydroxy-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 71064696) is 13-cyclohexyl-N-cyclopropylsulfonyl-3-hydroxy-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

What is the SMILES notation for 13-cyclohexyl-N-cyclopropylsulfonyl-3-hydroxy-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The canonical SMILES for 13-cyclohexyl-N-cyclopropylsulfonyl-3-hydroxy-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is CN1CC2CC1CN2C(=O)C1=Cc2cc(O)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C4CC4)cc3n2C1.

What is the InChIKey of 13-cyclohexyl-N-cyclopropylsulfonyl-3-hydroxy-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The InChIKey is DJQCYXHYBBUMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O5S/c1-36-18-25-16-24(36)19-37(25)34(41)23-13-22-14-26(39)8-12-28(22)32-31(20-5-3-2-4-6-20)29-11-7-21(15-30(29)38(32)17-23)33(40)35-44(42,43)27-9-10-27/h7-8,11-15,20,24-25,27,39H,2-6,9-10,16-19H2,1H3,(H,35,40).

What are the key properties of 13-cyclohexyl-N-cyclopropylsulfonyl-3-hydroxy-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

13-cyclohexyl-N-cyclopropylsulfonyl-3-hydroxy-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 614.77 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-N-cyclopropylsulfonyl-3-hydroxy-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 71064696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).