8-(4-methoxyphenyl)-5,11-dimethyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one

C17H15N5O2 — CID 43864881

IUPAC8-(4-methoxyphenyl)-5,11-dimethyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
SMILESCOc1ccc(-c2c3c(=O)n(C)ccc3nc3nc(C)nn23)cc1
InChIInChI=1S/C17H15N5O2/c1-10-18-17-19-13-8-9-21(2)16(23)14(13)15(22(17)20-10)11-4-6-12(24-3)7-5-11/h4-9H,1-3H3
InChIKeyMLGUCPBAUPYTPX-UHFFFAOYSA-N
MW321.34 g/mol
LogP1.96
Rot. Bonds2

About 8-(4-methoxyphenyl)-5,11-dimethyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one

8-(4-methoxyphenyl)-5,11-dimethyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one (PubChem CID 43864881) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)-5,11-dimethyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one.

Molecular Properties

Compound Name8-(4-methoxyphenyl)-5,11-dimethyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
PubChem CID43864881
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Name8-(4-methoxyphenyl)-5,11-dimethyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
SMILESCOc1ccc(-c2c3c(=O)n(C)ccc3nc3nc(C)nn23)cc1
InChIInChI=1S/C17H15N5O2/c1-10-18-17-19-13-8-9-21(2)16(23)14(13)15(22(17)20-10)11-4-6-12(24-3)7-5-11/h4-9H,1-3H3
InChIKeyMLGUCPBAUPYTPX-UHFFFAOYSA-N
XLogP1.96
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-(4-methoxyphenyl)-5,11-dimethyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyphenyl)-5,11-dimethyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one?
The IUPAC name of 8-(4-methoxyphenyl)-5,11-dimethyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one (CID 43864881) is 8-(4-methoxyphenyl)-5,11-dimethyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one.
What is the SMILES notation for 8-(4-methoxyphenyl)-5,11-dimethyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one?
The canonical SMILES for 8-(4-methoxyphenyl)-5,11-dimethyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one is COc1ccc(-c2c3c(=O)n(C)ccc3nc3nc(C)nn23)cc1.
What is the InChIKey of 8-(4-methoxyphenyl)-5,11-dimethyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one?
The InChIKey is MLGUCPBAUPYTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2/c1-10-18-17-19-13-8-9-21(2)16(23)14(13)15(22(17)20-10)11-4-6-12(24-3)7-5-11/h4-9H,1-3H3.
What are the key properties of 8-(4-methoxyphenyl)-5,11-dimethyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one?
8-(4-methoxyphenyl)-5,11-dimethyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one has a molecular weight of 321.34 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyphenyl)-5,11-dimethyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one is sourced from PubChem (CID 43864881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).