4-(4-methoxyphenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid

C19H16N4O3 — CID 19916315

IUPAC4-(4-methoxyphenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)n3nc4nc(C)cc(C)c4c3n2)cc1
InChIInChI=1S/C19H16N4O3/c1-10-8-11(2)20-17-16(10)18-21-14(9-15(19(24)25)23(18)22-17)12-4-6-13(26-3)7-5-12/h4-9H,1-3H3,(H,24,25)
InChIKeyNUUVPHSINALPCU-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.27
Rot. Bonds3

About 4-(4-methoxyphenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid

4-(4-methoxyphenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid (PubChem CID 19916315) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
PubChem CID19916315
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name4-(4-methoxyphenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)n3nc4nc(C)cc(C)c4c3n2)cc1
InChIInChI=1S/C19H16N4O3/c1-10-8-11(2)20-17-16(10)18-21-14(9-15(19(24)25)23(18)22-17)12-4-6-13(26-3)7-5-12/h4-9H,1-3H3,(H,24,25)
InChIKeyNUUVPHSINALPCU-UHFFFAOYSA-N
XLogP3.27
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(4-methoxyphenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid with MolForge

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Related Compounds

4-(3-methoxyphenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
CID 19916266
4-(4-chlorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
CID 19916181
5-(4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 19916311
methyl 11,13-dimethyl-4-(3-nitrophenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
CID 19916129
1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 5009984
3-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 82300302
3-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 113433503
methyl 4,13-dimethyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
CID 29096465
4-(1,3-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
CID 19916287
N-(2,5-dimethylphenyl)-6-(4-methoxyphenyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 44821562
1-[(2,5-dichlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid
CID 91871347
2-(cyanomethyl)-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid
CID 100785199

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?
The IUPAC name of 4-(4-methoxyphenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid (CID 19916315) is 4-(4-methoxyphenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid.
What is the SMILES notation for 4-(4-methoxyphenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?
The canonical SMILES for 4-(4-methoxyphenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid is COc1ccc(-c2cc(C(=O)O)n3nc4nc(C)cc(C)c4c3n2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?
The InChIKey is NUUVPHSINALPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3/c1-10-8-11(2)20-17-16(10)18-21-14(9-15(19(24)25)23(18)22-17)12-4-6-13(26-3)7-5-12/h4-9H,1-3H3,(H,24,25).
What are the key properties of 4-(4-methoxyphenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?
4-(4-methoxyphenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid has a molecular weight of 348.36 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid is sourced from PubChem (CID 19916315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).