2-[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C17H19N5O4 — CID 119213030

IUPAC2-[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCN(C)C(=O)Cn1cc(C(=O)N2CCc3ccccc3C2C(=O)O)nn1
InChIInChI=1S/C17H19N5O4/c1-20(2)14(23)10-21-9-13(18-19-21)16(24)22-8-7-11-5-3-4-6-12(11)15(22)17(25)26/h3-6,9,15H,7-8,10H2,1-2H3,(H,25,26)
InChIKeyUCHPUYHWQQUHPR-UHFFFAOYSA-N
MW357.37 g/mol
LogP0.19
Rot. Bonds4

About 2-[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 119213030) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID119213030
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Name2-[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCN(C)C(=O)Cn1cc(C(=O)N2CCc3ccccc3C2C(=O)O)nn1
InChIInChI=1S/C17H19N5O4/c1-20(2)14(23)10-21-9-13(18-19-21)16(24)22-8-7-11-5-3-4-6-12(11)15(22)17(25)26/h3-6,9,15H,7-8,10H2,1-2H3,(H,25,26)
InChIKeyUCHPUYHWQQUHPR-UHFFFAOYSA-N
XLogP0.19
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 119213030) is 2-[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CN(C)C(=O)Cn1cc(C(=O)N2CCc3ccccc3C2C(=O)O)nn1.
What is the InChIKey of 2-[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is UCHPUYHWQQUHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-20(2)14(23)10-21-9-13(18-19-21)16(24)22-8-7-11-5-3-4-6-12(11)15(22)17(25)26/h3-6,9,15H,7-8,10H2,1-2H3,(H,25,26).
What are the key properties of 2-[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 357.37 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 119213030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).