14-(cyclohexanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one

C25H38N4O2 — CID 156612085

IUPAC14-(cyclohexanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
SMILESO=C1NCCCCCCN(Cc2ccncc2)C2CN(C(=O)C3CCCCC3)CCC12
InChIInChI=1S/C25H38N4O2/c30-24-22-12-17-29(25(31)21-8-4-3-5-9-21)19-23(22)28(16-7-2-1-6-13-27-24)18-20-10-14-26-15-11-20/h10-11,14-15,21-23H,1-9,12-13,16-19H2,(H,27,30)
InChIKeyMOGWJEXKZVIQOL-UHFFFAOYSA-N
MW426.61 g/mol
LogP3.37
Rot. Bonds3

About 14-(cyclohexanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one

14-(cyclohexanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 156612085) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 14-(cyclohexanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name14-(cyclohexanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
PubChem CID156612085
Molecular FormulaC25H38N4O2
Molecular Weight426.61 g/mol
Exact Mass426.30
IUPAC Name14-(cyclohexanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
SMILESO=C1NCCCCCCN(Cc2ccncc2)C2CN(C(=O)C3CCCCC3)CCC12
InChIInChI=1S/C25H38N4O2/c30-24-22-12-17-29(25(31)21-8-4-3-5-9-21)19-23(22)28(16-7-2-1-6-13-27-24)18-20-10-14-26-15-11-20/h10-11,14-15,21-23H,1-9,12-13,16-19H2,(H,27,30)
InChIKeyMOGWJEXKZVIQOL-UHFFFAOYSA-N
XLogP3.37
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 14-(cyclohexanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of 14-(cyclohexanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one (CID 156612085) is 14-(cyclohexanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for 14-(cyclohexanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for 14-(cyclohexanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one is O=C1NCCCCCCN(Cc2ccncc2)C2CN(C(=O)C3CCCCC3)CCC12.
What is the InChIKey of 14-(cyclohexanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is MOGWJEXKZVIQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O2/c30-24-22-12-17-29(25(31)21-8-4-3-5-9-21)19-23(22)28(16-7-2-1-6-13-27-24)18-20-10-14-26-15-11-20/h10-11,14-15,21-23H,1-9,12-13,16-19H2,(H,27,30).
What are the key properties of 14-(cyclohexanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
14-(cyclohexanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 426.61 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(cyclohexanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 156612085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).