11-(3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

C18H18N4O3 — CID 86705596

IUPAC11-(3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)cc(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1
InChIInChI=1S/C18H18N4O3/c1-21-16-11(9-20-17-15(16)4-5-19-17)10-22(18(21)23)12-6-13(24-2)8-14(7-12)25-3/h4-9H,10H2,1-3H3,(H,19,20)
InChIKeySIHZJQZSPAIYMX-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.16
Rot. Bonds3

About 11-(3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

11-(3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 86705596) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 11-(3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

Compound Name11-(3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID86705596
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name11-(3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)cc(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1
InChIInChI=1S/C18H18N4O3/c1-21-16-11(9-20-17-15(16)4-5-19-17)10-22(18(21)23)12-6-13(24-2)8-14(7-12)25-3/h4-9H,10H2,1-3H3,(H,19,20)
InChIKeySIHZJQZSPAIYMX-UHFFFAOYSA-N
XLogP3.16
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11-(3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The IUPAC name of 11-(3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 86705596) is 11-(3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.
What is the SMILES notation for 11-(3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The canonical SMILES for 11-(3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is COc1cc(OC)cc(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1.
What is the InChIKey of 11-(3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is SIHZJQZSPAIYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-21-16-11(9-20-17-15(16)4-5-19-17)10-22(18(21)23)12-6-13(24-2)8-14(7-12)25-3/h4-9H,10H2,1-3H3,(H,19,20).
What are the key properties of 11-(3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
11-(3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 338.37 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 86705596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).