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

C30H46N4O6S — CID 70689667

IUPAC1-(cyclohexylmethyl)-N-[2-methyl-1-[4-(methylsulfonylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
SMILESCC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N1CCC(C(=O)NS(C)(=O)=O)CC1
InChIInChI=1S/C30H46N4O6S/c1-30(2,29(38)33-17-15-22(16-18-33)26(35)32-41(3,39)40)31-27(36)24-19-23-13-9-4-5-10-14-25(23)34(28(24)37)20-21-11-7-6-8-12-21/h19,21-22H,4-18,20H2,1-3H3,(H,31,36)(H,32,35)
InChIKeyFFCVXBREKNLIIX-UHFFFAOYSA-N
MW590.79 g/mol
LogP2.91
Rot. Bonds7

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

1-(cyclohexylmethyl)-N-[2-methyl-1-[4-(methylsulfonylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide (PubChem CID 70689667) has the molecular formula C30H46N4O6S and a molecular weight of 590.79 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-N-[2-methyl-1-[4-(methylsulfonylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-N-[2-methyl-1-[4-(methylsulfonylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
PubChem CID70689667
Molecular FormulaC30H46N4O6S
Molecular Weight590.79 g/mol
Exact Mass590.31
IUPAC Name1-(cyclohexylmethyl)-N-[2-methyl-1-[4-(methylsulfonylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
SMILESCC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N1CCC(C(=O)NS(C)(=O)=O)CC1
InChIInChI=1S/C30H46N4O6S/c1-30(2,29(38)33-17-15-22(16-18-33)26(35)32-41(3,39)40)31-27(36)24-19-23-13-9-4-5-10-14-25(23)34(28(24)37)20-21-11-7-6-8-12-21/h19,21-22H,4-18,20H2,1-3H3,(H,31,36)(H,32,35)
InChIKeyFFCVXBREKNLIIX-UHFFFAOYSA-N
XLogP2.91
TPSA134.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.79
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-N-[2-methyl-1-[4-(methylsulfonylcarbamoyl)piperidin-1-yl]-1-oxopropan-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-[4-(methylsulfonylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide (CID 70689667) is 1-(cyclohexylmethyl)-N-[2-methyl-1-[4-(methylsulfonylcarbamoyl)piperidin-1-yl]-1-oxopropan-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-[4-(methylsulfonylcarbamoyl)piperidin-1-yl]-1-oxopropan-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-[4-(methylsulfonylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide is CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N1CCC(C(=O)NS(C)(=O)=O)CC1.
What is the InChIKey of 1-(cyclohexylmethyl)-N-[2-methyl-1-[4-(methylsulfonylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The InChIKey is FFCVXBREKNLIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O6S/c1-30(2,29(38)33-17-15-22(16-18-33)26(35)32-41(3,39)40)31-27(36)24-19-23-13-9-4-5-10-14-25(23)34(28(24)37)20-21-11-7-6-8-12-21/h19,21-22H,4-18,20H2,1-3H3,(H,31,36)(H,32,35).
What are the key properties of 1-(cyclohexylmethyl)-N-[2-methyl-1-[4-(methylsulfonylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
1-(cyclohexylmethyl)-N-[2-methyl-1-[4-(methylsulfonylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide has a molecular weight of 590.79 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-N-[2-methyl-1-[4-(methylsulfonylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide is sourced from PubChem (CID 70689667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).