3-N-cyclooctyl-5-N-(3-methylsulfanylpropyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide

C24H37N3O4S — CID 45191888

IUPAC3-N-cyclooctyl-5-N-(3-methylsulfanylpropyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
SMILESCSCCCNC(=O)c1cn(CC2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O
InChIInChI=1S/C24H37N3O4S/c1-32-14-8-12-25-23(29)20-16-27(15-19-11-7-13-31-19)17-21(22(20)28)24(30)26-18-9-5-3-2-4-6-10-18/h16-19H,2-15H2,1H3,(H,25,29)(H,26,30)
InChIKeyKBDQOZVSGCTBQV-UHFFFAOYSA-N
MW463.64 g/mol
LogP3.35
Rot. Bonds9

About 3-N-cyclooctyl-5-N-(3-methylsulfanylpropyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide

3-N-cyclooctyl-5-N-(3-methylsulfanylpropyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide (PubChem CID 45191888) has the molecular formula C24H37N3O4S and a molecular weight of 463.64 g/mol. Its IUPAC name is 3-N-cyclooctyl-5-N-(3-methylsulfanylpropyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-cyclooctyl-5-N-(3-methylsulfanylpropyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
PubChem CID45191888
Molecular FormulaC24H37N3O4S
Molecular Weight463.64 g/mol
Exact Mass463.25
IUPAC Name3-N-cyclooctyl-5-N-(3-methylsulfanylpropyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
SMILESCSCCCNC(=O)c1cn(CC2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O
InChIInChI=1S/C24H37N3O4S/c1-32-14-8-12-25-23(29)20-16-27(15-19-11-7-13-31-19)17-21(22(20)28)24(30)26-18-9-5-3-2-4-6-10-18/h16-19H,2-15H2,1H3,(H,25,29)(H,26,30)
InChIKeyKBDQOZVSGCTBQV-UHFFFAOYSA-N
XLogP3.35
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.64
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-ethoxypropyl)-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide
CID 42274204
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-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(2-pyridin-4-ylethyl)pyridine-3,5-dicarboxamide
CID 42467943
5-(azocane-1-carbonyl)-N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 45182329
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-(pyridin-4-ylmethyl)pyridine-3,5-dicarboxamide
CID 42163361
3-N-benzyl-5-N-cyclooctyl-3-N-methyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide
CID 26348037
3-N-cyclooctyl-5-N-[(3-methylphenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 45239019
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

Frequently Asked Questions

What is the IUPAC name of 3-N-cyclooctyl-5-N-(3-methylsulfanylpropyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide?
The IUPAC name of 3-N-cyclooctyl-5-N-(3-methylsulfanylpropyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide (CID 45191888) is 3-N-cyclooctyl-5-N-(3-methylsulfanylpropyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide.
What is the SMILES notation for 3-N-cyclooctyl-5-N-(3-methylsulfanylpropyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide?
The canonical SMILES for 3-N-cyclooctyl-5-N-(3-methylsulfanylpropyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide is CSCCCNC(=O)c1cn(CC2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O.
What is the InChIKey of 3-N-cyclooctyl-5-N-(3-methylsulfanylpropyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide?
The InChIKey is KBDQOZVSGCTBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O4S/c1-32-14-8-12-25-23(29)20-16-27(15-19-11-7-13-31-19)17-21(22(20)28)24(30)26-18-9-5-3-2-4-6-10-18/h16-19H,2-15H2,1H3,(H,25,29)(H,26,30).
What are the key properties of 3-N-cyclooctyl-5-N-(3-methylsulfanylpropyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide?
3-N-cyclooctyl-5-N-(3-methylsulfanylpropyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide has a molecular weight of 463.64 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclooctyl-5-N-(3-methylsulfanylpropyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide is sourced from PubChem (CID 45191888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).