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

C16H14N6O2 — CID 46199019

IUPAC12-methoxy-3-(5-methoxy-3-pyridinyl)-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1cncc(-c2nc(C)c3nnc4ccc(OC)nc4n23)c1
InChIInChI=1S/C16H14N6O2/c1-9-14-21-20-12-4-5-13(24-3)19-16(12)22(14)15(18-9)10-6-11(23-2)8-17-7-10/h4-8H,1-3H3
InChIKeyOFLQGOAFVYORIF-UHFFFAOYSA-N
MW322.33 g/mol
LogP2.06
Rot. Bonds3

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

12-methoxy-3-(5-methoxy-3-pyridinyl)-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 46199019) has the molecular formula C16H14N6O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is 12-methoxy-3-(5-methoxy-3-pyridinyl)-5-methyl-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-3-(5-methoxy-3-pyridinyl)-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID46199019
Molecular FormulaC16H14N6O2
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Name12-methoxy-3-(5-methoxy-3-pyridinyl)-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1cncc(-c2nc(C)c3nnc4ccc(OC)nc4n23)c1
InChIInChI=1S/C16H14N6O2/c1-9-14-21-20-12-4-5-13(24-3)19-16(12)22(14)15(18-9)10-6-11(23-2)8-17-7-10/h4-8H,1-3H3
InChIKeyOFLQGOAFVYORIF-UHFFFAOYSA-N
XLogP2.06
TPSA87.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-methoxy-3-(5-methoxy-3-pyridinyl)-5-methyl-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-3-(5-methoxy-3-pyridinyl)-5-methyl-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-3-(5-methoxy-3-pyridinyl)-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 46199019) is 12-methoxy-3-(5-methoxy-3-pyridinyl)-5-methyl-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-3-(5-methoxy-3-pyridinyl)-5-methyl-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-3-(5-methoxy-3-pyridinyl)-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is COc1cncc(-c2nc(C)c3nnc4ccc(OC)nc4n23)c1.
What is the InChIKey of 12-methoxy-3-(5-methoxy-3-pyridinyl)-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is OFLQGOAFVYORIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O2/c1-9-14-21-20-12-4-5-13(24-3)19-16(12)22(14)15(18-9)10-6-11(23-2)8-17-7-10/h4-8H,1-3H3.
What are the key properties of 12-methoxy-3-(5-methoxy-3-pyridinyl)-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
12-methoxy-3-(5-methoxy-3-pyridinyl)-5-methyl-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 322.33 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-3-(5-methoxy-3-pyridinyl)-5-methyl-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 46199019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).