2-methoxy-5-(12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)benzoic acid

C17H14N4O3 — CID 67360690

IUPAC2-methoxy-5-(12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)benzoic acid
SMILESCOc1ccc(-c2nc(C)n3c2cnc2[nH]ccc23)cc1C(=O)O
InChIInChI=1S/C17H14N4O3/c1-9-20-15(10-3-4-14(24-2)11(7-10)17(22)23)13-8-19-16-12(21(9)13)5-6-18-16/h3-8,18H,1-2H3,(H,22,23)
InChIKeyFABXKIBTKBHXHP-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.89
Rot. Bonds3

About 2-methoxy-5-(12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)benzoic acid

2-methoxy-5-(12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)benzoic acid (PubChem CID 67360690) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-methoxy-5-(12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-(12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)benzoic acid
PubChem CID67360690
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name2-methoxy-5-(12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)benzoic acid
SMILESCOc1ccc(-c2nc(C)n3c2cnc2[nH]ccc23)cc1C(=O)O
InChIInChI=1S/C17H14N4O3/c1-9-20-15(10-3-4-14(24-2)11(7-10)17(22)23)13-8-19-16-12(21(9)13)5-6-18-16/h3-8,18H,1-2H3,(H,22,23)
InChIKeyFABXKIBTKBHXHP-UHFFFAOYSA-N
XLogP2.89
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)-2-pyridinyl]methanol
CID 58382059
1-[(2R,4R)-2-[10-(3,4-dimethoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidin-1-yl]ethanone
CID 86296256
2-methoxy-5-(4,5,6-trimethylpyrimidin-2-yl)benzoic acid
CID 162638294
2-methoxy-5-(2-phenyl-1,3-thiazol-4-yl)benzoic acid
CID 18707150
N-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]acetamide
CID 58381972
4-methoxy-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 126970622
4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 142592641
methanol;1-[2-[10-(1,2,3,4-tetrahydroquinolin-7-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone
CID 144732055
4-(12-cyclohexyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)-N,N-dimethylbenzamide
CID 58382047
5-(1H-imidazol-2-ylsulfamoyl)-2-methoxybenzoic acid
CID 63565237
5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 10149230
2-methoxy-5-(2-methylimidazol-1-yl)benzoic acid
CID 82513098

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)benzoic acid?
The IUPAC name of 2-methoxy-5-(12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)benzoic acid (CID 67360690) is 2-methoxy-5-(12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)benzoic acid.
What is the SMILES notation for 2-methoxy-5-(12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)benzoic acid?
The canonical SMILES for 2-methoxy-5-(12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)benzoic acid is COc1ccc(-c2nc(C)n3c2cnc2[nH]ccc23)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-(12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)benzoic acid?
The InChIKey is FABXKIBTKBHXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-9-20-15(10-3-4-14(24-2)11(7-10)17(22)23)13-8-19-16-12(21(9)13)5-6-18-16/h3-8,18H,1-2H3,(H,22,23).
What are the key properties of 2-methoxy-5-(12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)benzoic acid?
2-methoxy-5-(12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)benzoic acid has a molecular weight of 322.32 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)benzoic acid is sourced from PubChem (CID 67360690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).