1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide

C30H48N4O5S — CID 90923483

About 1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide

1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide (PubChem CID 90923483) has the molecular formula C30H48N4O5S and a molecular weight of 576.80 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
• PubChem CID: 90923483
• Molecular Formula: C30H48N4O5S
• Molecular Weight: 576.80 g/mol
• Exact Mass: 576.33
• IUPAC Name: 1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
• SMILES: CC(C)S(=O)(=O)N1CCN(C(=O)C(C)(C)NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)CC1
• InChI: InChI=1S/C30H48N4O5S/c1-22(2)40(38,39)33-18-16-32(17-19-33)29(37)30(3,4)31-27(35)25-20-24-14-10-5-6-11-15-26(24)34(28(25)36)21-23-12-8-7-9-13-23/h20,22-23H,5-19,21H2,1-4H3,(H,31,35)
• InChIKey: XLHVMNJYVOMRMU-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 108.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.80
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?

The IUPAC name of 1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide (CID 90923483) is 1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide.

What is the SMILES notation for 1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?

The canonical SMILES for 1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide is CC(C)S(=O)(=O)N1CCN(C(=O)C(C)(C)NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)CC1.

What is the InChIKey of 1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?

The InChIKey is XLHVMNJYVOMRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N4O5S/c1-22(2)40(38,39)33-18-16-32(17-19-33)29(37)30(3,4)31-27(35)25-20-24-14-10-5-6-11-15-26(24)34(28(25)36)21-23-12-8-7-9-13-23/h20,22-23H,5-19,21H2,1-4H3,(H,31,35).

What are the key properties of 1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?

1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide has a molecular weight of 576.80 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide is sourced from PubChem (CID 90923483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).