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

C14H14N4O3 — CID 104895489

IUPAC(3S)-2-[2-(triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1C(=O)Cn1ccnn1
InChIInChI=1S/C14H14N4O3/c19-13(9-17-6-5-15-16-17)18-8-11-4-2-1-3-10(11)7-12(18)14(20)21/h1-6,12H,7-9H2,(H,20,21)/t12-/m0/s1
InChIKeyLKCMERSCCPHZIJ-LBPRGKRZSA-N
MW286.29 g/mol
LogP0.32
Rot. Bonds3

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

(3S)-2-[2-(triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 104895489) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is (3S)-2-[2-(triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[2-(triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID104895489
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name(3S)-2-[2-(triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1C(=O)Cn1ccnn1
InChIInChI=1S/C14H14N4O3/c19-13(9-17-6-5-15-16-17)18-8-11-4-2-1-3-10(11)7-12(18)14(20)21/h1-6,12H,7-9H2,(H,20,21)/t12-/m0/s1
InChIKeyLKCMERSCCPHZIJ-LBPRGKRZSA-N
XLogP0.32
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[2-(4-oxoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195867
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3R)-2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7041960
(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 64609548
2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196010
(3S)-2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895482
4-[2-(triazol-1-yl)acetyl]thiomorpholine-3-carboxylic acid
CID 82900486
2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120517833
(3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103870835
2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196185

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[2-(triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 104895489) is (3S)-2-[2-(triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[2-(triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[2-(triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)Cn1ccnn1.
What is the InChIKey of (3S)-2-[2-(triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is LKCMERSCCPHZIJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H14N4O3/c19-13(9-17-6-5-15-16-17)18-8-11-4-2-1-3-10(11)7-12(18)14(20)21/h1-6,12H,7-9H2,(H,20,21)/t12-/m0/s1.
What are the key properties of (3S)-2-[2-(triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[2-(triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 286.29 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-(triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 104895489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).