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

C17H15N5O — CID 46199487

IUPAC12-methoxy-5-methyl-3-(2-methylphenyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nnc3c(C)nc(-c4ccccc4C)n3c2n1
InChIInChI=1S/C17H15N5O/c1-10-6-4-5-7-12(10)16-18-11(2)15-21-20-13-8-9-14(23-3)19-17(13)22(15)16/h4-9H,1-3H3
InChIKeyXLZOIIVTFPXQAK-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.96
Rot. Bonds2

About 12-methoxy-5-methyl-3-(2-methylphenyl)-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-(2-methylphenyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 46199487) has the molecular formula C17H15N5O and a molecular weight of 305.34 g/mol. Its IUPAC name is 12-methoxy-5-methyl-3-(2-methylphenyl)-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-(2-methylphenyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID46199487
Molecular FormulaC17H15N5O
Molecular Weight305.34 g/mol
Exact Mass305.13
IUPAC Name12-methoxy-5-methyl-3-(2-methylphenyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nnc3c(C)nc(-c4ccccc4C)n3c2n1
InChIInChI=1S/C17H15N5O/c1-10-6-4-5-7-12(10)16-18-11(2)15-21-20-13-8-9-14(23-3)19-17(13)22(15)16/h4-9H,1-3H3
InChIKeyXLZOIIVTFPXQAK-UHFFFAOYSA-N
XLogP2.96
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-methoxy-5-methyl-3-(2-methylphenyl)-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-(2-methylphenyl)-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-(2-methylphenyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 46199487) is 12-methoxy-5-methyl-3-(2-methylphenyl)-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-(2-methylphenyl)-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-(2-methylphenyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is COc1ccc2nnc3c(C)nc(-c4ccccc4C)n3c2n1.
What is the InChIKey of 12-methoxy-5-methyl-3-(2-methylphenyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is XLZOIIVTFPXQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O/c1-10-6-4-5-7-12(10)16-18-11(2)15-21-20-13-8-9-14(23-3)19-17(13)22(15)16/h4-9H,1-3H3.
What are the key properties of 12-methoxy-5-methyl-3-(2-methylphenyl)-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-(2-methylphenyl)-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 305.34 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-5-methyl-3-(2-methylphenyl)-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 46199487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).