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

C27H36N4O4 — CID 42467943

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

3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(2-pyridin-4-ylethyl)pyridine-3,5-dicarboxamide (PubChem CID 42467943) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is 3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(2-pyridin-4-ylethyl)pyridine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(2-pyridin-4-ylethyl)pyridine-3,5-dicarboxamide
• PubChem CID: 42467943
• Molecular Formula: C27H36N4O4
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.27
• IUPAC Name: 3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(2-pyridin-4-ylethyl)pyridine-3,5-dicarboxamide
• SMILES: O=C(NCCc1ccncc1)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O
• InChI: InChI=1S/C27H36N4O4/c32-25-23(26(33)29-15-12-20-10-13-28-14-11-20)18-31(17-22-9-6-16-35-22)19-24(25)27(34)30-21-7-4-2-1-3-5-8-21/h10-11,13-14,18-19,21-22H,1-9,12,15-17H2,(H,29,33)(H,30,34)/t22-/m0/s1
• InChIKey: ARKJINPIMGMOAX-QFIPXVFZSA-N
• XLogP: 3.24
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(2-pyridin-4-ylethyl)pyridine-3,5-dicarboxamide (CID 42467943) is 3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(2-pyridin-4-ylethyl)pyridine-3,5-dicarboxamide.

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

The canonical SMILES for 3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(2-pyridin-4-ylethyl)pyridine-3,5-dicarboxamide is O=C(NCCc1ccncc1)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O.

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

The InChIKey is ARKJINPIMGMOAX-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H36N4O4/c32-25-23(26(33)29-15-12-20-10-13-28-14-11-20)18-31(17-22-9-6-16-35-22)19-24(25)27(34)30-21-7-4-2-1-3-5-8-21/h10-11,13-14,18-19,21-22H,1-9,12,15-17H2,(H,29,33)(H,30,34)/t22-/m0/s1.

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

3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(2-pyridin-4-ylethyl)pyridine-3,5-dicarboxamide has a molecular weight of 480.61 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(2-pyridin-4-ylethyl)pyridine-3,5-dicarboxamide is sourced from PubChem (CID 42467943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).