12-methoxy-5-methyl-3-(5-methyl-3-pyridinyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C16H14N6O — CID 46199329

IUPAC12-methoxy-5-methyl-3-(5-methyl-3-pyridinyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nnc3c(C)nc(-c4cncc(C)c4)n3c2n1
InChIInChI=1S/C16H14N6O/c1-9-6-11(8-17-7-9)15-18-10(2)14-21-20-12-4-5-13(23-3)19-16(12)22(14)15/h4-8H,1-3H3
InChIKeyIARWHEJRGFEBLP-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.36
Rot. Bonds2

About 12-methoxy-5-methyl-3-(5-methyl-3-pyridinyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

12-methoxy-5-methyl-3-(5-methyl-3-pyridinyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 46199329) has the molecular formula C16H14N6O and a molecular weight of 306.33 g/mol. Its IUPAC name is 12-methoxy-5-methyl-3-(5-methyl-3-pyridinyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name12-methoxy-5-methyl-3-(5-methyl-3-pyridinyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID46199329
Molecular FormulaC16H14N6O
Molecular Weight306.33 g/mol
Exact Mass306.12
IUPAC Name12-methoxy-5-methyl-3-(5-methyl-3-pyridinyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nnc3c(C)nc(-c4cncc(C)c4)n3c2n1
InChIInChI=1S/C16H14N6O/c1-9-6-11(8-17-7-9)15-18-10(2)14-21-20-12-4-5-13(23-3)19-16(12)22(14)15/h4-8H,1-3H3
InChIKeyIARWHEJRGFEBLP-UHFFFAOYSA-N
XLogP2.36
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-methoxy-5-methyl-3-(5-methyl-3-pyridinyl)-2,4,7,8,13-pentazatricyclo[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-methyl-3-(5-methyl-3-pyridinyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 12-methoxy-5-methyl-3-(5-methyl-3-pyridinyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 46199329) is 12-methoxy-5-methyl-3-(5-methyl-3-pyridinyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 12-methoxy-5-methyl-3-(5-methyl-3-pyridinyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 12-methoxy-5-methyl-3-(5-methyl-3-pyridinyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is COc1ccc2nnc3c(C)nc(-c4cncc(C)c4)n3c2n1.
What is the InChIKey of 12-methoxy-5-methyl-3-(5-methyl-3-pyridinyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is IARWHEJRGFEBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O/c1-9-6-11(8-17-7-9)15-18-10(2)14-21-20-12-4-5-13(23-3)19-16(12)22(14)15/h4-8H,1-3H3.
What are the key properties of 12-methoxy-5-methyl-3-(5-methyl-3-pyridinyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
12-methoxy-5-methyl-3-(5-methyl-3-pyridinyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 306.33 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-5-methyl-3-(5-methyl-3-pyridinyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 46199329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).