2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid

C10H13NO2 — CID 141055296

IUPAC2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1=C2CCCCC2=CNC1
InChIInChI=1S/C10H13NO2/c12-10(13)9-6-11-5-7-3-1-2-4-8(7)9/h5,11H,1-4,6H2,(H,12,13)
InChIKeyKMYYEZGIWCFJPU-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.43
Rot. Bonds1

About 2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid

2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid (PubChem CID 141055296) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid
PubChem CID141055296
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1=C2CCCCC2=CNC1
InChIInChI=1S/C10H13NO2/c12-10(13)9-6-11-5-7-3-1-2-4-8(7)9/h5,11H,1-4,6H2,(H,12,13)
InChIKeyKMYYEZGIWCFJPU-UHFFFAOYSA-N
XLogP1.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Hydroxy-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid
CID 14494727
1,2,3,7-Tetrahydroisoquinoline-4-carboxylic acid;hydrochloride
CID 174811957
3-Bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid
CID 135394785
3-Chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid
CID 135395676
5-Methyl-1,2-dihydropyridine-3-carboxylic acid
CID 170963915
1,2,3,7-Tetrahydroisoquinoline-4-carboxylic acid
CID 174811958

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid (CID 141055296) is 2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid is O=C(O)C1=C2CCCCC2=CNC1.
What is the InChIKey of 2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid?
The InChIKey is KMYYEZGIWCFJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c12-10(13)9-6-11-5-7-3-1-2-4-8(7)9/h5,11H,1-4,6H2,(H,12,13).
What are the key properties of 2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid?
2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid has a molecular weight of 179.22 g/mol, XLogP of 1.43, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 141055296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).