2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C15H16N4O3 — CID 119196185

IUPAC2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)CCn1cncn1
InChIInChI=1S/C15H16N4O3/c20-14(5-6-18-10-16-9-17-18)19-8-12-4-2-1-3-11(12)7-13(19)15(21)22/h1-4,9-10,13H,5-8H2,(H,21,22)
InChIKeyFIVNBIQVEUSGSP-UHFFFAOYSA-N
MW300.32 g/mol
LogP0.71
Rot. Bonds4

About 2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 119196185) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID119196185
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)CCn1cncn1
InChIInChI=1S/C15H16N4O3/c20-14(5-6-18-10-16-9-17-18)19-8-12-4-2-1-3-11(12)7-13(19)15(21)22/h1-4,9-10,13H,5-8H2,(H,21,22)
InChIKeyFIVNBIQVEUSGSP-UHFFFAOYSA-N
XLogP0.71
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125148008
2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196010
2-(2-pyrazol-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43211238
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
(3S)-2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895482
(3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103870835
(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895466
2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 60759835
3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43211285
2-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 77088272
2-[4-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196005
(3R)-2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61156739

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 119196185) is 2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1C(=O)CCn1cncn1.
What is the InChIKey of 2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is FIVNBIQVEUSGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c20-14(5-6-18-10-16-9-17-18)19-8-12-4-2-1-3-11(12)7-13(19)15(21)22/h1-4,9-10,13H,5-8H2,(H,21,22).
What are the key properties of 2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 300.32 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 119196185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).