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

C28H38N4O4 — CID 45216743

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

5-N-cyclooctyl-3-N-methyl-4-oxo-1-(oxolan-2-ylmethyl)-3-N-(2-pyridin-2-ylethyl)pyridine-3,5-dicarboxamide (PubChem CID 45216743) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is 5-N-cyclooctyl-3-N-methyl-4-oxo-1-(oxolan-2-ylmethyl)-3-N-(2-pyridin-2-ylethyl)pyridine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-cyclooctyl-3-N-methyl-4-oxo-1-(oxolan-2-ylmethyl)-3-N-(2-pyridin-2-ylethyl)pyridine-3,5-dicarboxamide
• PubChem CID: 45216743
• Molecular Formula: C28H38N4O4
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.29
• IUPAC Name: 5-N-cyclooctyl-3-N-methyl-4-oxo-1-(oxolan-2-ylmethyl)-3-N-(2-pyridin-2-ylethyl)pyridine-3,5-dicarboxamide
• SMILES: CN(CCc1ccccn1)C(=O)c1cn(CC2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O
• InChI: InChI=1S/C28H38N4O4/c1-31(16-14-21-10-7-8-15-29-21)28(35)25-20-32(18-23-13-9-17-36-23)19-24(26(25)33)27(34)30-22-11-5-3-2-4-6-12-22/h7-8,10,15,19-20,22-23H,2-6,9,11-14,16-18H2,1H3,(H,30,34)
• InChIKey: OMBJXIYLTKQTJD-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-N-cyclooctyl-3-N-methyl-4-oxo-1-(oxolan-2-ylmethyl)-3-N-(2-pyridin-2-ylethyl)pyridine-3,5-dicarboxamide?

The IUPAC name of 5-N-cyclooctyl-3-N-methyl-4-oxo-1-(oxolan-2-ylmethyl)-3-N-(2-pyridin-2-ylethyl)pyridine-3,5-dicarboxamide (CID 45216743) is 5-N-cyclooctyl-3-N-methyl-4-oxo-1-(oxolan-2-ylmethyl)-3-N-(2-pyridin-2-ylethyl)pyridine-3,5-dicarboxamide.

What is the SMILES notation for 5-N-cyclooctyl-3-N-methyl-4-oxo-1-(oxolan-2-ylmethyl)-3-N-(2-pyridin-2-ylethyl)pyridine-3,5-dicarboxamide?

The canonical SMILES for 5-N-cyclooctyl-3-N-methyl-4-oxo-1-(oxolan-2-ylmethyl)-3-N-(2-pyridin-2-ylethyl)pyridine-3,5-dicarboxamide is CN(CCc1ccccn1)C(=O)c1cn(CC2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O.

What is the InChIKey of 5-N-cyclooctyl-3-N-methyl-4-oxo-1-(oxolan-2-ylmethyl)-3-N-(2-pyridin-2-ylethyl)pyridine-3,5-dicarboxamide?

The InChIKey is OMBJXIYLTKQTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-31(16-14-21-10-7-8-15-29-21)28(35)25-20-32(18-23-13-9-17-36-23)19-24(26(25)33)27(34)30-22-11-5-3-2-4-6-12-22/h7-8,10,15,19-20,22-23H,2-6,9,11-14,16-18H2,1H3,(H,30,34).

What are the key properties of 5-N-cyclooctyl-3-N-methyl-4-oxo-1-(oxolan-2-ylmethyl)-3-N-(2-pyridin-2-ylethyl)pyridine-3,5-dicarboxamide?

5-N-cyclooctyl-3-N-methyl-4-oxo-1-(oxolan-2-ylmethyl)-3-N-(2-pyridin-2-ylethyl)pyridine-3,5-dicarboxamide has a molecular weight of 494.64 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-cyclooctyl-3-N-methyl-4-oxo-1-(oxolan-2-ylmethyl)-3-N-(2-pyridin-2-ylethyl)pyridine-3,5-dicarboxamide is sourced from PubChem (CID 45216743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).