12-methoxy-5,7-dimethyl-3-(1,3,5-trimethylpyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C18H20N6O — CID 56648679

IUPAC12-methoxy-5,7-dimethyl-3-(1,3,5-trimethylpyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(C)c3c(C)nc(-c4c(C)nn(C)c4C)n3c2n1
InChIInChI=1S/C18H20N6O/c1-9-15(12(4)23(5)22-9)18-20-11(3)16-10(2)19-13-7-8-14(25-6)21-17(13)24(16)18/h7-8H,1-6H3
InChIKeyOYQMVYLFCJQBFJ-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.92
Rot. Bonds2

About 12-methoxy-5,7-dimethyl-3-(1,3,5-trimethylpyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

12-methoxy-5,7-dimethyl-3-(1,3,5-trimethylpyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 56648679) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 12-methoxy-5,7-dimethyl-3-(1,3,5-trimethylpyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name12-methoxy-5,7-dimethyl-3-(1,3,5-trimethylpyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID56648679
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name12-methoxy-5,7-dimethyl-3-(1,3,5-trimethylpyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(C)c3c(C)nc(-c4c(C)nn(C)c4C)n3c2n1
InChIInChI=1S/C18H20N6O/c1-9-15(12(4)23(5)22-9)18-20-11(3)16-10(2)19-13-7-8-14(25-6)21-17(13)24(16)18/h7-8H,1-6H3
InChIKeyOYQMVYLFCJQBFJ-UHFFFAOYSA-N
XLogP2.92
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-methoxy-5,7-dimethyl-3-(1,3,5-trimethylpyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methoxy-5,7-dimethyl-3-(1,3,5-trimethylpyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 12-methoxy-5,7-dimethyl-3-(1,3,5-trimethylpyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 56648679) is 12-methoxy-5,7-dimethyl-3-(1,3,5-trimethylpyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 12-methoxy-5,7-dimethyl-3-(1,3,5-trimethylpyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 12-methoxy-5,7-dimethyl-3-(1,3,5-trimethylpyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is COc1ccc2nc(C)c3c(C)nc(-c4c(C)nn(C)c4C)n3c2n1.
What is the InChIKey of 12-methoxy-5,7-dimethyl-3-(1,3,5-trimethylpyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is OYQMVYLFCJQBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-9-15(12(4)23(5)22-9)18-20-11(3)16-10(2)19-13-7-8-14(25-6)21-17(13)24(16)18/h7-8H,1-6H3.
What are the key properties of 12-methoxy-5,7-dimethyl-3-(1,3,5-trimethylpyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
12-methoxy-5,7-dimethyl-3-(1,3,5-trimethylpyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 336.40 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-5,7-dimethyl-3-(1,3,5-trimethylpyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 56648679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).