2-[2-(1-methylimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

C16H19N3O2 — CID 114528797

IUPAC2-[2-(1-methylimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCn1ccnc1CCN1CCc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C16H19N3O2/c1-18-9-6-17-15(18)5-8-19-7-4-12-2-3-13(16(20)21)10-14(12)11-19/h2-3,6,9-10H,4-5,7-8,11H2,1H3,(H,20,21)
InChIKeyUYIPREIAKVBAIL-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.72
Rot. Bonds4

About 2-[2-(1-methylimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

2-[2-(1-methylimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 114528797) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-[2-(1-methylimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1-methylimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
PubChem CID114528797
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name2-[2-(1-methylimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCn1ccnc1CCN1CCc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C16H19N3O2/c1-18-9-6-17-15(18)5-8-19-7-4-12-2-3-13(16(20)21)10-14(12)11-19/h2-3,6,9-10H,4-5,7-8,11H2,1H3,(H,20,21)
InChIKeyUYIPREIAKVBAIL-UHFFFAOYSA-N
XLogP1.72
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 107045032
3-(1-methylimidazol-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-1-one
CID 114533369
1-[2-(3-chloropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propan-1-one
CID 69152414
methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 82582407
4-fluoro-3-[2-(1-methylimidazol-2-yl)ethylsulfinyl]benzoic acid
CID 114530978
2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 83172634
2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82163503
3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
CID 82581927
1-(4-aminophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533179
2-[2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]benzoic acid
CID 167773817
2-ethyl-1-[(1-methylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 63295630
2-[2-(1-methylimidazol-2-yl)ethyl]-1,3-dihydroindene-2-carboxylic acid
CID 114532607

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The IUPAC name of 2-[2-(1-methylimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (CID 114528797) is 2-[2-(1-methylimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for 2-[2-(1-methylimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The canonical SMILES for 2-[2-(1-methylimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is Cn1ccnc1CCN1CCc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-[2-(1-methylimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The InChIKey is UYIPREIAKVBAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-18-9-6-17-15(18)5-8-19-7-4-12-2-3-13(16(20)21)10-14(12)11-19/h2-3,6,9-10H,4-5,7-8,11H2,1H3,(H,20,21).
What are the key properties of 2-[2-(1-methylimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
2-[2-(1-methylimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 285.35 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 114528797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).