1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid

C10H11NO2 — CID 174811958

IUPAC1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1=C2C=CCC=C2CNC1
InChIInChI=1S/C10H11NO2/c12-10(13)9-6-11-5-7-3-1-2-4-8(7)9/h2-4,11H,1,5-6H2,(H,12,13)
InChIKeyOVLVIVNECWRONT-UHFFFAOYSA-N
MW177.20 g/mol
LogP0.86
Rot. Bonds1

About 1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid

1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid (PubChem CID 174811958) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid
PubChem CID174811958
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1=C2C=CCC=C2CNC1
InChIInChI=1S/C10H11NO2/c12-10(13)9-6-11-5-7-3-1-2-4-8(7)9/h2-4,11H,1,5-6H2,(H,12,13)
InChIKeyOVLVIVNECWRONT-UHFFFAOYSA-N
XLogP0.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-3-(1,2,3,6-Tetrahydro-pyridin-4-yl)-acrylic acid
CID 9989429
1,3-Dichloro-1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid
CID 67516388
6-Methyl-2-(methylaminomethyl)hepta-2,4-dienoic acid
CID 123654223
2,3-dihydro-1H-cyclopenta[c]pyridine-7-carboxylic acid
CID 140375566
2,3,5,6,7,8-Hexahydroisoquinoline-4-carboxylic acid
CID 141055296
1,2,5,6,7,8-Hexahydroquinoline-3-carboxylic acid
CID 153844681
1,5-Dihydroquinoline-4-carboxylic acid
CID 155346072
1,1-dimethoxy-3,7-dihydro-2H-isoquinoline-4-carboxylic acid
CID 174431964
1,3-Dihydroxy-1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid
CID 174555364
1,2,3,7-Tetrahydroisoquinoline-4-carboxylic acid;hydrochloride
CID 174811957
1,3-Dichloro-1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid;hydrochloride
CID 174943316
2,3-Dihydroisoquinoline-6-carboxylic acid
CID 176119395

Frequently Asked Questions

What is the IUPAC name of 1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid?
The IUPAC name of 1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid (CID 174811958) is 1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid is O=C(O)C1=C2C=CCC=C2CNC1.
What is the InChIKey of 1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid?
The InChIKey is OVLVIVNECWRONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c12-10(13)9-6-11-5-7-3-1-2-4-8(7)9/h2-4,11H,1,5-6H2,(H,12,13).
What are the key properties of 1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid?
1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid has a molecular weight of 177.20 g/mol, XLogP of 0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,7-tetrahydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 174811958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).