6-methyl-8-pyridin-4-yl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione

C14H11N5O3 — CID 171354350

IUPAC6-methyl-8-pyridin-4-yl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione
SMILESCc1[nH]nc2c1C(c1ccncc1)c1c([nH]c(=O)[nH]c1=O)O2
InChIInChI=1S/C14H11N5O3/c1-6-8-9(7-2-4-15-5-3-7)10-11(20)16-14(21)17-12(10)22-13(8)19-18-6/h2-5,9H,1H3,(H,18,19)(H2,16,17,20,21)
InChIKeyMNRGPMBQYNUPOZ-UHFFFAOYSA-N
MW297.27 g/mol
LogP0.78
Rot. Bonds1

About 6-methyl-8-pyridin-4-yl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione

6-methyl-8-pyridin-4-yl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione (PubChem CID 171354350) has the molecular formula C14H11N5O3 and a molecular weight of 297.27 g/mol. Its IUPAC name is 6-methyl-8-pyridin-4-yl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione.

Molecular Properties

Compound Name6-methyl-8-pyridin-4-yl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione
PubChem CID171354350
Molecular FormulaC14H11N5O3
Molecular Weight297.27 g/mol
Exact Mass297.09
IUPAC Name6-methyl-8-pyridin-4-yl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione
SMILESCc1[nH]nc2c1C(c1ccncc1)c1c([nH]c(=O)[nH]c1=O)O2
InChIInChI=1S/C14H11N5O3/c1-6-8-9(7-2-4-15-5-3-7)10-11(20)16-14(21)17-12(10)22-13(8)19-18-6/h2-5,9H,1H3,(H,18,19)(H2,16,17,20,21)
InChIKeyMNRGPMBQYNUPOZ-UHFFFAOYSA-N
XLogP0.78
TPSA116.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-methyl-8-pyridin-4-yl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-8-pyridin-4-yl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione?
The IUPAC name of 6-methyl-8-pyridin-4-yl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione (CID 171354350) is 6-methyl-8-pyridin-4-yl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione.
What is the SMILES notation for 6-methyl-8-pyridin-4-yl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione?
The canonical SMILES for 6-methyl-8-pyridin-4-yl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione is Cc1[nH]nc2c1C(c1ccncc1)c1c([nH]c(=O)[nH]c1=O)O2.
What is the InChIKey of 6-methyl-8-pyridin-4-yl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione?
The InChIKey is MNRGPMBQYNUPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O3/c1-6-8-9(7-2-4-15-5-3-7)10-11(20)16-14(21)17-12(10)22-13(8)19-18-6/h2-5,9H,1H3,(H,18,19)(H2,16,17,20,21).
What are the key properties of 6-methyl-8-pyridin-4-yl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione?
6-methyl-8-pyridin-4-yl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione has a molecular weight of 297.27 g/mol, XLogP of 0.78, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-8-pyridin-4-yl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione is sourced from PubChem (CID 171354350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).