8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol

C17H13N3O — CID 54001251

IUPAC8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol
SMILESOC1(Cc2ccncc2)c2cccnc2-c2ncccc21
InChIInChI=1S/C17H13N3O/c21-17(11-12-5-9-18-10-6-12)13-3-1-7-19-15(13)16-14(17)4-2-8-20-16/h1-10,21H,11H2
InChIKeyKLTYMPCIRHHULR-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.33
Rot. Bonds2

About 8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol

8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol (PubChem CID 54001251) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is 8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol.

Molecular Properties

Compound Name8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol
PubChem CID54001251
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol
SMILESOC1(Cc2ccncc2)c2cccnc2-c2ncccc21
InChIInChI=1S/C17H13N3O/c21-17(11-12-5-9-18-10-6-12)13-3-1-7-19-15(13)16-14(17)4-2-8-20-16/h1-10,21H,11H2
InChIKeyKLTYMPCIRHHULR-UHFFFAOYSA-N
XLogP2.33
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol?
The IUPAC name of 8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol (CID 54001251) is 8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol.
What is the SMILES notation for 8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol?
The canonical SMILES for 8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol is OC1(Cc2ccncc2)c2cccnc2-c2ncccc21.
What is the InChIKey of 8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol?
The InChIKey is KLTYMPCIRHHULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O/c21-17(11-12-5-9-18-10-6-12)13-3-1-7-19-15(13)16-14(17)4-2-8-20-16/h1-10,21H,11H2.
What are the key properties of 8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol?
8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol has a molecular weight of 275.31 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol is sourced from PubChem (CID 54001251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).