2-(1-ethylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C17H24N2O2 — CID 65061491

IUPAC2-(1-ethylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCN1CCC(N2Cc3ccccc3CC2C(=O)O)CC1
InChIInChI=1S/C17H24N2O2/c1-2-18-9-7-15(8-10-18)19-12-14-6-4-3-5-13(14)11-16(19)17(20)21/h3-6,15-16H,2,7-12H2,1H3,(H,20,21)
InChIKeyDWQAJWHZZNGALJ-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.98
Rot. Bonds3

About 2-(1-ethylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(1-ethylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 65061491) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-(1-ethylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-ethylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID65061491
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name2-(1-ethylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCN1CCC(N2Cc3ccccc3CC2C(=O)O)CC1
InChIInChI=1S/C17H24N2O2/c1-2-18-9-7-15(8-10-18)19-12-14-6-4-3-5-13(14)11-16(19)17(20)21/h3-6,15-16H,2,7-12H2,1H3,(H,20,21)
InChIKeyDWQAJWHZZNGALJ-UHFFFAOYSA-N
XLogP1.98
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Quinaprilat
CID 107994
(-)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid
CID 2733226
2-Acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 3305179
1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid
CID 95489
(3R)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 712398
2-Benzoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 570005
(3S)-2-((tert-butoxy)carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 664088
(4-Methyl-piperidin-1-YL)-phenyl-acetic acid hydrochloride
CID 16192951
2-(Methylsulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 3770655
1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid hydrochloride
CID 2724135
EU 4865
CID 132472
2-Diphenylacetyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 10429298

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(1-ethylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 65061491) is 2-(1-ethylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(1-ethylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(1-ethylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCN1CCC(N2Cc3ccccc3CC2C(=O)O)CC1.
What is the InChIKey of 2-(1-ethylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is DWQAJWHZZNGALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-2-18-9-7-15(8-10-18)19-12-14-6-4-3-5-13(14)11-16(19)17(20)21/h3-6,15-16H,2,7-12H2,1H3,(H,20,21).
What are the key properties of 2-(1-ethylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(1-ethylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 288.39 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 65061491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).