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

C28H37N3O4 — CID 26348037

IUPAC3-N-benzyl-5-N-cyclooctyl-3-N-methyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O
InChIInChI=1S/C28H37N3O4/c1-30(17-21-11-6-5-7-12-21)28(34)25-20-31(18-23-15-10-16-35-23)19-24(26(25)32)27(33)29-22-13-8-3-2-4-9-14-22/h5-7,11-12,19-20,22-23H,2-4,8-10,13-18H2,1H3,(H,29,33)/t23-/m0/s1
InChIKeyKUJJMNHMRJHIRB-QHCPKHFHSA-N
MW479.62 g/mol
LogP4.14
Rot. Bonds7

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

3-N-benzyl-5-N-cyclooctyl-3-N-methyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide (PubChem CID 26348037) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is 3-N-benzyl-5-N-cyclooctyl-3-N-methyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-benzyl-5-N-cyclooctyl-3-N-methyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide
PubChem CID26348037
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name3-N-benzyl-5-N-cyclooctyl-3-N-methyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O
InChIInChI=1S/C28H37N3O4/c1-30(17-21-11-6-5-7-12-21)28(34)25-20-31(18-23-15-10-16-35-23)19-24(26(25)32)27(33)29-22-13-8-3-2-4-9-14-22/h5-7,11-12,19-20,22-23H,2-4,8-10,13-18H2,1H3,(H,29,33)/t23-/m0/s1
InChIKeyKUJJMNHMRJHIRB-QHCPKHFHSA-N
XLogP4.14
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-cyclohexyl-5-N-cyclooctyl-3-N-methyl-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide
CID 42373319
5-N-cyclooctyl-3-N-methyl-4-oxo-1-(oxolan-2-ylmethyl)-3-N-(2-pyridin-2-ylethyl)pyridine-3,5-dicarboxamide
CID 45216743
3-N-cyclooctyl-5-N-[(3-methylphenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 45239019
3-N-benzyl-5-N-cyclooctyl-3-N-methyl-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 42433369
3-N-cyclooctyl-5-N-(cyclopropylmethyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 45215556
3-N-cyclooctyl-5-N-(3-methylsulfanylpropyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 45191888
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-methoxypropyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 45219359
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-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-benzyl-5-N-cyclooctyl-3-N-methyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide?
The IUPAC name of 3-N-benzyl-5-N-cyclooctyl-3-N-methyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide (CID 26348037) is 3-N-benzyl-5-N-cyclooctyl-3-N-methyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide.
What is the SMILES notation for 3-N-benzyl-5-N-cyclooctyl-3-N-methyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide?
The canonical SMILES for 3-N-benzyl-5-N-cyclooctyl-3-N-methyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide is CN(Cc1ccccc1)C(=O)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O.
What is the InChIKey of 3-N-benzyl-5-N-cyclooctyl-3-N-methyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide?
The InChIKey is KUJJMNHMRJHIRB-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-30(17-21-11-6-5-7-12-21)28(34)25-20-31(18-23-15-10-16-35-23)19-24(26(25)32)27(33)29-22-13-8-3-2-4-9-14-22/h5-7,11-12,19-20,22-23H,2-4,8-10,13-18H2,1H3,(H,29,33)/t23-/m0/s1.
What are the key properties of 3-N-benzyl-5-N-cyclooctyl-3-N-methyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide?
3-N-benzyl-5-N-cyclooctyl-3-N-methyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide has a molecular weight of 479.62 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-5-N-cyclooctyl-3-N-methyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide is sourced from PubChem (CID 26348037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).