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

C31H50N4O5S — CID 91414434

IUPAC1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
SMILESCC(C)S(=O)(=O)N1CCC(NC(=O)C(C)(C)NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)CC1
InChIInChI=1S/C31H50N4O5S/c1-22(2)41(39,40)34-18-16-25(17-19-34)32-30(38)31(3,4)33-28(36)26-20-24-14-10-5-6-11-15-27(24)35(29(26)37)21-23-12-8-7-9-13-23/h20,22-23,25H,5-19,21H2,1-4H3,(H,32,38)(H,33,36)
InChIKeyLGBJPLWVAUAVBF-UHFFFAOYSA-N
MW590.83 g/mol
LogP3.91
Rot. Bonds8

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

1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide (PubChem CID 91414434) has the molecular formula C31H50N4O5S and a molecular weight of 590.83 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
PubChem CID91414434
Molecular FormulaC31H50N4O5S
Molecular Weight590.83 g/mol
Exact Mass590.35
IUPAC Name1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
SMILESCC(C)S(=O)(=O)N1CCC(NC(=O)C(C)(C)NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)CC1
InChIInChI=1S/C31H50N4O5S/c1-22(2)41(39,40)34-18-16-25(17-19-34)32-30(38)31(3,4)33-28(36)26-20-24-14-10-5-6-11-15-27(24)35(29(26)37)21-23-12-8-7-9-13-23/h20,22-23,25H,5-19,21H2,1-4H3,(H,32,38)(H,33,36)
InChIKeyLGBJPLWVAUAVBF-UHFFFAOYSA-N
XLogP3.91
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.83
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]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-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide (CID 91414434) is 1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]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-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]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-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide is CC(C)S(=O)(=O)N1CCC(NC(=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-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The InChIKey is LGBJPLWVAUAVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N4O5S/c1-22(2)41(39,40)34-18-16-25(17-19-34)32-30(38)31(3,4)33-28(36)26-20-24-14-10-5-6-11-15-27(24)35(29(26)37)21-23-12-8-7-9-13-23/h20,22-23,25H,5-19,21H2,1-4H3,(H,32,38)(H,33,36).
What are the key properties of 1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide has a molecular weight of 590.83 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 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-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide is sourced from PubChem (CID 91414434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).