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

C26H34N4O4 — CID 42163361

IUPAC3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(pyridin-4-ylmethyl)pyridine-3,5-dicarboxamide
SMILESO=C(NCc1ccncc1)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O
InChIInChI=1S/C26H34N4O4/c31-24-22(25(32)28-15-19-10-12-27-13-11-19)17-30(16-21-9-6-14-34-21)18-23(24)26(33)29-20-7-4-2-1-3-5-8-20/h10-13,17-18,20-21H,1-9,14-16H2,(H,28,32)(H,29,33)/t21-/m0/s1
InChIKeyAVXZWBVDLHIUGS-NRFANRHFSA-N
MW466.58 g/mol
LogP3.19
Rot. Bonds7

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

3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(pyridin-4-ylmethyl)pyridine-3,5-dicarboxamide (PubChem CID 42163361) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(pyridin-4-ylmethyl)pyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(pyridin-4-ylmethyl)pyridine-3,5-dicarboxamide
PubChem CID42163361
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(pyridin-4-ylmethyl)pyridine-3,5-dicarboxamide
SMILESO=C(NCc1ccncc1)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O
InChIInChI=1S/C26H34N4O4/c31-24-22(25(32)28-15-19-10-12-27-13-11-19)17-30(16-21-9-6-14-34-21)18-23(24)26(33)29-20-7-4-2-1-3-5-8-20/h10-13,17-18,20-21H,1-9,14-16H2,(H,28,32)(H,29,33)/t21-/m0/s1
InChIKeyAVXZWBVDLHIUGS-NRFANRHFSA-N
XLogP3.19
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(pyridin-4-ylmethyl)pyridine-3,5-dicarboxamide?
The IUPAC name of 3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(pyridin-4-ylmethyl)pyridine-3,5-dicarboxamide (CID 42163361) is 3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(pyridin-4-ylmethyl)pyridine-3,5-dicarboxamide.
What is the SMILES notation for 3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(pyridin-4-ylmethyl)pyridine-3,5-dicarboxamide?
The canonical SMILES for 3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(pyridin-4-ylmethyl)pyridine-3,5-dicarboxamide is O=C(NCc1ccncc1)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-(pyridin-4-ylmethyl)pyridine-3,5-dicarboxamide?
The InChIKey is AVXZWBVDLHIUGS-NRFANRHFSA-N. The full InChI is InChI=1S/C26H34N4O4/c31-24-22(25(32)28-15-19-10-12-27-13-11-19)17-30(16-21-9-6-14-34-21)18-23(24)26(33)29-20-7-4-2-1-3-5-8-20/h10-13,17-18,20-21H,1-9,14-16H2,(H,28,32)(H,29,33)/t21-/m0/s1.
What are the key properties of 3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(pyridin-4-ylmethyl)pyridine-3,5-dicarboxamide?
3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(pyridin-4-ylmethyl)pyridine-3,5-dicarboxamide has a molecular weight of 466.58 g/mol, XLogP of 3.19, 7 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-(pyridin-4-ylmethyl)pyridine-3,5-dicarboxamide is sourced from PubChem (CID 42163361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).