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

C29H44N4O4 — CID 91202142

IUPACN-[1-(3-carbamoylpiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-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)N1CCCC(C(N)=O)C1
InChIInChI=1S/C29H44N4O4/c1-29(2,28(37)32-16-10-14-22(19-32)25(30)34)31-26(35)23-17-21-13-8-3-4-9-15-24(21)33(27(23)36)18-20-11-6-5-7-12-20/h17,20,22H,3-16,18-19H2,1-2H3,(H2,30,34)(H,31,35)
InChIKeyKWLJNYMQQJNYGO-UHFFFAOYSA-N
MW512.70 g/mol
LogP3.32
Rot. Bonds6

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

N-[1-(3-carbamoylpiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide (PubChem CID 91202142) has the molecular formula C29H44N4O4 and a molecular weight of 512.70 g/mol. Its IUPAC name is N-[1-(3-carbamoylpiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3-carbamoylpiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
PubChem CID91202142
Molecular FormulaC29H44N4O4
Molecular Weight512.70 g/mol
Exact Mass512.34
IUPAC NameN-[1-(3-carbamoylpiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-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)N1CCCC(C(N)=O)C1
InChIInChI=1S/C29H44N4O4/c1-29(2,28(37)32-16-10-14-22(19-32)25(30)34)31-26(35)23-17-21-13-8-3-4-9-15-24(21)33(27(23)36)18-20-11-6-5-7-12-20/h17,20,22H,3-16,18-19H2,1-2H3,(H2,30,34)(H,31,35)
InChIKeyKWLJNYMQQJNYGO-UHFFFAOYSA-N
XLogP3.32
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-(3-carbamoylpiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-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 N-[1-(3-carbamoylpiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The IUPAC name of N-[1-(3-carbamoylpiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide (CID 91202142) is N-[1-(3-carbamoylpiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-(3-carbamoylpiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The canonical SMILES for N-[1-(3-carbamoylpiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-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)N1CCCC(C(N)=O)C1.
What is the InChIKey of N-[1-(3-carbamoylpiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The InChIKey is KWLJNYMQQJNYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O4/c1-29(2,28(37)32-16-10-14-22(19-32)25(30)34)31-26(35)23-17-21-13-8-3-4-9-15-24(21)33(27(23)36)18-20-11-6-5-7-12-20/h17,20,22H,3-16,18-19H2,1-2H3,(H2,30,34)(H,31,35).
What are the key properties of N-[1-(3-carbamoylpiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
N-[1-(3-carbamoylpiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide has a molecular weight of 512.70 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-carbamoylpiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide is sourced from PubChem (CID 91202142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).