5-N-cyclooctyl-3-N-[(4R)-2,2-dimethyloxan-4-yl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide

C28H38N4O4 — CID 42278027

About 5-N-cyclooctyl-3-N-[(4R)-2,2-dimethyloxan-4-yl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide

5-N-cyclooctyl-3-N-[(4R)-2,2-dimethyloxan-4-yl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide (PubChem CID 42278027) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is 5-N-cyclooctyl-3-N-[(4R)-2,2-dimethyloxan-4-yl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-cyclooctyl-3-N-[(4R)-2,2-dimethyloxan-4-yl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide
• PubChem CID: 42278027
• Molecular Formula: C28H38N4O4
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.29
• IUPAC Name: 5-N-cyclooctyl-3-N-[(4R)-2,2-dimethyloxan-4-yl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide
• SMILES: CC1(C)C[C@H](NC(=O)c2cn(Cc3ccccn3)cc(C(=O)NC3CCCCCCC3)c2=O)CCO1
• InChI: InChI=1S/C28H38N4O4/c1-28(2)16-21(13-15-36-28)31-27(35)24-19-32(17-22-12-8-9-14-29-22)18-23(25(24)33)26(34)30-20-10-6-4-3-5-7-11-20/h8-9,12,14,18-21H,3-7,10-11,13,15-17H2,1-2H3,(H,30,34)(H,31,35)/t21-/m1/s1
• InChIKey: LBNWUGDYIXIUBR-OAQYLSRUSA-N
• XLogP: 3.82
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-N-cyclooctyl-3-N-[(4R)-2,2-dimethyloxan-4-yl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide?

The IUPAC name of 5-N-cyclooctyl-3-N-[(4R)-2,2-dimethyloxan-4-yl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide (CID 42278027) is 5-N-cyclooctyl-3-N-[(4R)-2,2-dimethyloxan-4-yl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide.

What is the SMILES notation for 5-N-cyclooctyl-3-N-[(4R)-2,2-dimethyloxan-4-yl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide?

The canonical SMILES for 5-N-cyclooctyl-3-N-[(4R)-2,2-dimethyloxan-4-yl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide is CC1(C)C[C@H](NC(=O)c2cn(Cc3ccccn3)cc(C(=O)NC3CCCCCCC3)c2=O)CCO1.

What is the InChIKey of 5-N-cyclooctyl-3-N-[(4R)-2,2-dimethyloxan-4-yl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide?

The InChIKey is LBNWUGDYIXIUBR-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-28(2)16-21(13-15-36-28)31-27(35)24-19-32(17-22-12-8-9-14-29-22)18-23(25(24)33)26(34)30-20-10-6-4-3-5-7-11-20/h8-9,12,14,18-21H,3-7,10-11,13,15-17H2,1-2H3,(H,30,34)(H,31,35)/t21-/m1/s1.

What are the key properties of 5-N-cyclooctyl-3-N-[(4R)-2,2-dimethyloxan-4-yl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide?

5-N-cyclooctyl-3-N-[(4R)-2,2-dimethyloxan-4-yl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide has a molecular weight of 494.64 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-cyclooctyl-3-N-[(4R)-2,2-dimethyloxan-4-yl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide is sourced from PubChem (CID 42278027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).