1-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid

C15H23N5O4 — CID 120538563

IUPAC1-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
SMILESCN(C)C(=O)Cn1cc(C(=O)NC2(C(=O)O)CCCCCC2)nn1
InChIInChI=1S/C15H23N5O4/c1-19(2)12(21)10-20-9-11(17-18-20)13(22)16-15(14(23)24)7-5-3-4-6-8-15/h9H,3-8,10H2,1-2H3,(H,16,22)(H,23,24)
InChIKeyPQASQOADTZPQSG-UHFFFAOYSA-N
MW337.38 g/mol
LogP0.27
Rot. Bonds5

About 1-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid

1-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 120538563) has the molecular formula C15H23N5O4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
PubChem CID120538563
Molecular FormulaC15H23N5O4
Molecular Weight337.38 g/mol
Exact Mass337.18
IUPAC Name1-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
SMILESCN(C)C(=O)Cn1cc(C(=O)NC2(C(=O)O)CCCCCC2)nn1
InChIInChI=1S/C15H23N5O4/c1-19(2)12(21)10-20-9-11(17-18-20)13(22)16-15(14(23)24)7-5-3-4-6-8-15/h9H,3-8,10H2,1-2H3,(H,16,22)(H,23,24)
InChIKeyPQASQOADTZPQSG-UHFFFAOYSA-N
XLogP0.27
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(dimethylamino)-2-oxoethyl]-N-[1-(4-methylphenyl)cyclobutyl]triazole-4-carboxamide
CID 138002402
1-[2-(diethylamino)-2-oxoethyl]-N-[(1-piperidin-1-ylcyclopentyl)methyl]triazole-4-carboxamide
CID 42240965
1-[2-(dimethylamino)-2-oxoethyl]-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]triazole-4-carboxamide
CID 136578962
methyl (E)-4-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]but-2-enoate
CID 146105981
3-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 119169751
N,N-dimethyl-2-[4-(2-phenylazepane-1-carbonyl)triazol-1-yl]acetamide
CID 136578967
N-(2,3-dihydro-1H-inden-1-yl)-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide
CID 47071805
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide
CID 94660049
1-[2-(dimethylamino)-2-oxoethyl]-N-methyl-N-naphthalen-1-yltriazole-4-carboxamide
CID 167960568
1-[2-(dimethylamino)-2-oxoethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
CID 47780397
1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 28779309
N,N-dimethyl-2-[4-(4-methylazepane-1-carbonyl)triazol-1-yl]acetamide
CID 86863777

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid (CID 120538563) is 1-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid is CN(C)C(=O)Cn1cc(C(=O)NC2(C(=O)O)CCCCCC2)nn1.
What is the InChIKey of 1-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is PQASQOADTZPQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O4/c1-19(2)12(21)10-20-9-11(17-18-20)13(22)16-15(14(23)24)7-5-3-4-6-8-15/h9H,3-8,10H2,1-2H3,(H,16,22)(H,23,24).
What are the key properties of 1-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid?
1-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 337.38 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 120538563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).