3-N-cyclooctyl-5-N-(3-ethoxypropyl)-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide

C25H39N3O5 — CID 42274204

IUPAC3-N-cyclooctyl-5-N-(3-ethoxypropyl)-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide
SMILESCCOCCCNC(=O)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O
InChIInChI=1S/C25H39N3O5/c1-2-32-14-9-13-26-24(30)21-17-28(16-20-12-8-15-33-20)18-22(23(21)29)25(31)27-19-10-6-4-3-5-7-11-19/h17-20H,2-16H2,1H3,(H,26,30)(H,27,31)/t20-/m1/s1
InChIKeyFOZWGPWHHOUIKT-HXUWFJFHSA-N
MW461.60 g/mol
LogP3.03
Rot. Bonds10

About 3-N-cyclooctyl-5-N-(3-ethoxypropyl)-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide

3-N-cyclooctyl-5-N-(3-ethoxypropyl)-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide (PubChem CID 42274204) has the molecular formula C25H39N3O5 and a molecular weight of 461.60 g/mol. Its IUPAC name is 3-N-cyclooctyl-5-N-(3-ethoxypropyl)-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-cyclooctyl-5-N-(3-ethoxypropyl)-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide
PubChem CID42274204
Molecular FormulaC25H39N3O5
Molecular Weight461.60 g/mol
Exact Mass461.29
IUPAC Name3-N-cyclooctyl-5-N-(3-ethoxypropyl)-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide
SMILESCCOCCCNC(=O)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O
InChIInChI=1S/C25H39N3O5/c1-2-32-14-9-13-26-24(30)21-17-28(16-20-12-8-15-33-20)18-22(23(21)29)25(31)27-19-10-6-4-3-5-7-11-19/h17-20H,2-16H2,1H3,(H,26,30)(H,27,31)/t20-/m1/s1
InChIKeyFOZWGPWHHOUIKT-HXUWFJFHSA-N
XLogP3.03
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 53.03
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-methylsulfanylpropyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 45191888
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-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
3-N-benzyl-5-N-cyclooctyl-3-N-methyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide
CID 26348037

Frequently Asked Questions

What is the IUPAC name of 3-N-cyclooctyl-5-N-(3-ethoxypropyl)-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide?
The IUPAC name of 3-N-cyclooctyl-5-N-(3-ethoxypropyl)-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide (CID 42274204) is 3-N-cyclooctyl-5-N-(3-ethoxypropyl)-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide.
What is the SMILES notation for 3-N-cyclooctyl-5-N-(3-ethoxypropyl)-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide?
The canonical SMILES for 3-N-cyclooctyl-5-N-(3-ethoxypropyl)-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide is CCOCCCNC(=O)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O.
What is the InChIKey of 3-N-cyclooctyl-5-N-(3-ethoxypropyl)-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide?
The InChIKey is FOZWGPWHHOUIKT-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H39N3O5/c1-2-32-14-9-13-26-24(30)21-17-28(16-20-12-8-15-33-20)18-22(23(21)29)25(31)27-19-10-6-4-3-5-7-11-19/h17-20H,2-16H2,1H3,(H,26,30)(H,27,31)/t20-/m1/s1.
What are the key properties of 3-N-cyclooctyl-5-N-(3-ethoxypropyl)-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide?
3-N-cyclooctyl-5-N-(3-ethoxypropyl)-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide has a molecular weight of 461.60 g/mol, XLogP of 3.03, 10 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-ethoxypropyl)-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide is sourced from PubChem (CID 42274204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).