2-[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C18H20N4O3 — CID 154865211

IUPAC2-[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCn1nc(C2CC2)nc1CC(=O)N1CCc2ccccc2C1C(=O)O
InChIInChI=1S/C18H20N4O3/c1-21-14(19-17(20-21)12-6-7-12)10-15(23)22-9-8-11-4-2-3-5-13(11)16(22)18(24)25/h2-5,12,16H,6-10H2,1H3,(H,24,25)
InChIKeyCNCOBRJQMFMEES-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.45
Rot. Bonds4

About 2-[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 154865211) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID154865211
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name2-[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCn1nc(C2CC2)nc1CC(=O)N1CCc2ccccc2C1C(=O)O
InChIInChI=1S/C18H20N4O3/c1-21-14(19-17(20-21)12-6-7-12)10-15(23)22-9-8-11-4-2-3-5-13(11)16(22)18(24)25/h2-5,12,16H,6-10H2,1H3,(H,24,25)
InChIKeyCNCOBRJQMFMEES-UHFFFAOYSA-N
XLogP1.45
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid with MolForge

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Related Compounds

2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212538
2-(2-pyrimidin-5-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 136552852
2-[3-(2-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212944
2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 75429113
2-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212655
(1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 94547374
2-(3-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212837
2-(6-acetamidohexanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212862
2-[2-(2-chloro-6-methoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120686665
2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212817
2-[2-(2-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212714
2-[3-(2,4-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212794

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 154865211) is 2-[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is Cn1nc(C2CC2)nc1CC(=O)N1CCc2ccccc2C1C(=O)O.
What is the InChIKey of 2-[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is CNCOBRJQMFMEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-21-14(19-17(20-21)12-6-7-12)10-15(23)22-9-8-11-4-2-3-5-13(11)16(22)18(24)25/h2-5,12,16H,6-10H2,1H3,(H,24,25).
What are the key properties of 2-[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 154865211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).