6-(pyridin-4-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C17H16N2O — CID 58255359

IUPAC6-(pyridin-4-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(Cc3ccncc3)cc3c2N1CC3
InChIInChI=1S/C17H16N2O/c20-16-2-1-14-10-13(9-12-3-6-18-7-4-12)11-15-5-8-19(16)17(14)15/h3-4,6-7,10-11H,1-2,5,8-9H2
InChIKeyTWPPKKSXNRKDOH-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.51
Rot. Bonds2

About 6-(pyridin-4-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-(pyridin-4-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 58255359) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 6-(pyridin-4-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-(pyridin-4-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID58255359
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name6-(pyridin-4-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(Cc3ccncc3)cc3c2N1CC3
InChIInChI=1S/C17H16N2O/c20-16-2-1-14-10-13(9-12-3-6-18-7-4-12)11-15-5-8-19(16)17(14)15/h3-4,6-7,10-11H,1-2,5,8-9H2
InChIKeyTWPPKKSXNRKDOH-UHFFFAOYSA-N
XLogP2.51
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(pyridin-4-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-(pyridin-4-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 58255359) is 6-(pyridin-4-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-(pyridin-4-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-(pyridin-4-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is O=C1CCc2cc(Cc3ccncc3)cc3c2N1CC3.
What is the InChIKey of 6-(pyridin-4-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is TWPPKKSXNRKDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c20-16-2-1-14-10-13(9-12-3-6-18-7-4-12)11-15-5-8-19(16)17(14)15/h3-4,6-7,10-11H,1-2,5,8-9H2.
What are the key properties of 6-(pyridin-4-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-(pyridin-4-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 264.33 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyridin-4-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 58255359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).