5-(azocane-1-carbonyl)-N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide

C27H41N3O4 — CID 45182329

IUPAC5-(azocane-1-carbonyl)-N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NC1CCCCCCC1)c1cn(CC2CCCO2)cc(C(=O)N2CCCCCCC2)c1=O
InChIInChI=1S/C27H41N3O4/c31-25-23(26(32)28-21-12-7-3-1-4-8-13-21)19-29(18-22-14-11-17-34-22)20-24(25)27(33)30-15-9-5-2-6-10-16-30/h19-22H,1-18H2,(H,28,32)
InChIKeyVAPFKJMGBBTWBA-UHFFFAOYSA-N
MW471.64 g/mol
LogP4.28
Rot. Bonds5

About 5-(azocane-1-carbonyl)-N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide

5-(azocane-1-carbonyl)-N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 45182329) has the molecular formula C27H41N3O4 and a molecular weight of 471.64 g/mol. Its IUPAC name is 5-(azocane-1-carbonyl)-N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(azocane-1-carbonyl)-N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
PubChem CID45182329
Molecular FormulaC27H41N3O4
Molecular Weight471.64 g/mol
Exact Mass471.31
IUPAC Name5-(azocane-1-carbonyl)-N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NC1CCCCCCC1)c1cn(CC2CCCO2)cc(C(=O)N2CCCCCCC2)c1=O
InChIInChI=1S/C27H41N3O4/c31-25-23(26(32)28-21-12-7-3-1-4-8-13-21)19-29(18-22-14-11-17-34-22)20-24(25)27(33)30-15-9-5-2-6-10-16-30/h19-22H,1-18H2,(H,28,32)
InChIKeyVAPFKJMGBBTWBA-UHFFFAOYSA-N
XLogP4.28
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-cyclooctyl-5-N-(cyclopropylmethyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 45215556
3-N-cyclohexyl-5-N-cyclooctyl-3-N-methyl-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide
CID 42373319
3-N-cyclooctyl-5-N-(3-methoxypropyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 45219359
3-N-cyclooctyl-5-N-(3-methylsulfanylpropyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 45191888
3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(pyridin-4-ylmethyl)pyridine-3,5-dicarboxamide
CID 42163361
3-N-cyclooctyl-5-N-(3-ethoxypropyl)-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide
CID 42274204
3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(2-pyridin-4-ylethyl)pyridine-3,5-dicarboxamide
CID 42467943
3-N-cyclooctyl-5-N-[(2-fluorophenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 45186510
3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(thiophen-3-ylmethyl)pyridine-3,5-dicarboxamide
CID 26353682
3-N-cyclooctyl-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]-5-N-(thiophen-3-ylmethyl)pyridine-3,5-dicarboxamide
CID 26353685
3-N-benzyl-5-N-cyclooctyl-3-N-methyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide
CID 26348037
1-cyclohexyl-N-cyclopentyl-4-oxo-5-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
CID 26339108

Frequently Asked Questions

What is the IUPAC name of 5-(azocane-1-carbonyl)-N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 5-(azocane-1-carbonyl)-N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide (CID 45182329) is 5-(azocane-1-carbonyl)-N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-(azocane-1-carbonyl)-N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 5-(azocane-1-carbonyl)-N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide is O=C(NC1CCCCCCC1)c1cn(CC2CCCO2)cc(C(=O)N2CCCCCCC2)c1=O.
What is the InChIKey of 5-(azocane-1-carbonyl)-N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide?
The InChIKey is VAPFKJMGBBTWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O4/c31-25-23(26(32)28-21-12-7-3-1-4-8-13-21)19-29(18-22-14-11-17-34-22)20-24(25)27(33)30-15-9-5-2-6-10-16-30/h19-22H,1-18H2,(H,28,32).
What are the key properties of 5-(azocane-1-carbonyl)-N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide?
5-(azocane-1-carbonyl)-N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 471.64 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azocane-1-carbonyl)-N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 45182329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).