3-N-cyclooctyl-5-N-[(3-methylphenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide

C28H37N3O4 — CID 45239019

About 3-N-cyclooctyl-5-N-[(3-methylphenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide

3-N-cyclooctyl-5-N-[(3-methylphenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide (PubChem CID 45239019) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is 3-N-cyclooctyl-5-N-[(3-methylphenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-cyclooctyl-5-N-[(3-methylphenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
• PubChem CID: 45239019
• Molecular Formula: C28H37N3O4
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.28
• IUPAC Name: 3-N-cyclooctyl-5-N-[(3-methylphenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
• SMILES: Cc1cccc(CNC(=O)c2cn(CC3CCCO3)cc(C(=O)NC3CCCCCCC3)c2=O)c1
• InChI: InChI=1S/C28H37N3O4/c1-20-9-7-10-21(15-20)16-29-27(33)24-18-31(17-23-13-8-14-35-23)19-25(26(24)32)28(34)30-22-11-5-3-2-4-6-12-22/h7,9-10,15,18-19,22-23H,2-6,8,11-14,16-17H2,1H3,(H,29,33)(H,30,34)
• InChIKey: KZAAQINKXCXOJZ-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 89.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-N-cyclooctyl-5-N-[(3-methylphenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide (CID 45239019) is 3-N-cyclooctyl-5-N-[(3-methylphenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide.

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

The canonical SMILES for 3-N-cyclooctyl-5-N-[(3-methylphenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide is Cc1cccc(CNC(=O)c2cn(CC3CCCO3)cc(C(=O)NC3CCCCCCC3)c2=O)c1.

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

The InChIKey is KZAAQINKXCXOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-20-9-7-10-21(15-20)16-29-27(33)24-18-31(17-23-13-8-14-35-23)19-25(26(24)32)28(34)30-22-11-5-3-2-4-6-12-22/h7,9-10,15,18-19,22-23H,2-6,8,11-14,16-17H2,1H3,(H,29,33)(H,30,34).

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

3-N-cyclooctyl-5-N-[(3-methylphenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide has a molecular weight of 479.62 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-cyclooctyl-5-N-[(3-methylphenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide is sourced from PubChem (CID 45239019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).