14-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one

C24H33N5O — CID 156612074

IUPAC14-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
SMILESO=C1NCCCCCCN(Cc2ccncc2)C2CN(Cc3cccnc3)CCC12
InChIInChI=1S/C24H33N5O/c30-24-22-9-15-28(17-21-6-5-10-26-16-21)19-23(22)29(14-4-2-1-3-11-27-24)18-20-7-12-25-13-8-20/h5-8,10,12-13,16,22-23H,1-4,9,11,14-15,17-19H2,(H,27,30)
InChIKeyZEQNELORTTYOGQ-UHFFFAOYSA-N
MW407.56 g/mol
LogP2.86
Rot. Bonds4

About 14-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one

14-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 156612074) has the molecular formula C24H33N5O and a molecular weight of 407.56 g/mol. Its IUPAC name is 14-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name14-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
PubChem CID156612074
Molecular FormulaC24H33N5O
Molecular Weight407.56 g/mol
Exact Mass407.27
IUPAC Name14-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
SMILESO=C1NCCCCCCN(Cc2ccncc2)C2CN(Cc3cccnc3)CCC12
InChIInChI=1S/C24H33N5O/c30-24-22-9-15-28(17-21-6-5-10-26-16-21)19-23(22)29(14-4-2-1-3-11-27-24)18-20-7-12-25-13-8-20/h5-8,10,12-13,16,22-23H,1-4,9,11,14-15,17-19H2,(H,27,30)
InChIKeyZEQNELORTTYOGQ-UHFFFAOYSA-N
XLogP2.86
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 14-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of 14-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one (CID 156612074) is 14-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for 14-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for 14-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one is O=C1NCCCCCCN(Cc2ccncc2)C2CN(Cc3cccnc3)CCC12.
What is the InChIKey of 14-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is ZEQNELORTTYOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O/c30-24-22-9-15-28(17-21-6-5-10-26-16-21)19-23(22)29(14-4-2-1-3-11-27-24)18-20-7-12-25-13-8-20/h5-8,10,12-13,16,22-23H,1-4,9,11,14-15,17-19H2,(H,27,30).
What are the key properties of 14-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
14-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 407.56 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 156612074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).