4-ethyl-11-(pyridin-3-ylmethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C15H13N7O — CID 66505496

IUPAC4-ethyl-11-(pyridin-3-ylmethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nc2nnc3c(=O)n(Cc4cccnc4)ccc3n2n1
InChIInChI=1S/C15H13N7O/c1-2-12-17-15-19-18-13-11(22(15)20-12)5-7-21(14(13)23)9-10-4-3-6-16-8-10/h3-8H,2,9H2,1H3
InChIKeyNIAYCBVXZLJRSF-UHFFFAOYSA-N
MW307.32 g/mol
LogP0.84
Rot. Bonds3

About 4-ethyl-11-(pyridin-3-ylmethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4-ethyl-11-(pyridin-3-ylmethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66505496) has the molecular formula C15H13N7O and a molecular weight of 307.32 g/mol. Its IUPAC name is 4-ethyl-11-(pyridin-3-ylmethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name4-ethyl-11-(pyridin-3-ylmethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66505496
Molecular FormulaC15H13N7O
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name4-ethyl-11-(pyridin-3-ylmethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nc2nnc3c(=O)n(Cc4cccnc4)ccc3n2n1
InChIInChI=1S/C15H13N7O/c1-2-12-17-15-19-18-13-11(22(15)20-12)5-7-21(14(13)23)9-10-4-3-6-16-8-10/h3-8H,2,9H2,1H3
InChIKeyNIAYCBVXZLJRSF-UHFFFAOYSA-N
XLogP0.84
TPSA90.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-ethyl-11-(pyridin-3-ylmethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-11-(pyridin-3-ylmethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 4-ethyl-11-(pyridin-3-ylmethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66505496) is 4-ethyl-11-(pyridin-3-ylmethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 4-ethyl-11-(pyridin-3-ylmethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 4-ethyl-11-(pyridin-3-ylmethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCc1nc2nnc3c(=O)n(Cc4cccnc4)ccc3n2n1.
What is the InChIKey of 4-ethyl-11-(pyridin-3-ylmethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is NIAYCBVXZLJRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7O/c1-2-12-17-15-19-18-13-11(22(15)20-12)5-7-21(14(13)23)9-10-4-3-6-16-8-10/h3-8H,2,9H2,1H3.
What are the key properties of 4-ethyl-11-(pyridin-3-ylmethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-ethyl-11-(pyridin-3-ylmethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 307.32 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-11-(pyridin-3-ylmethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66505496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).