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

C16H15NO2 — CID 68765207

IUPAC3-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
SMILESO=C(O)C1NC(c2ccccc2)Cc2ccccc21
InChIInChI=1S/C16H15NO2/c18-16(19)15-13-9-5-4-8-12(13)10-14(17-15)11-6-2-1-3-7-11/h1-9,14-15,17H,10H2,(H,18,19)
InChIKeyOQICQWGJPRYPKY-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.70
Rot. Bonds2

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

3-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid (PubChem CID 68765207) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name3-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
PubChem CID68765207
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name3-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
SMILESO=C(O)C1NC(c2ccccc2)Cc2ccccc21
InChIInChI=1S/C16H15NO2/c18-16(19)15-13-9-5-4-8-12(13)10-14(17-15)11-6-2-1-3-7-11/h1-9,14-15,17H,10H2,(H,18,19)
InChIKeyOQICQWGJPRYPKY-UHFFFAOYSA-N
XLogP2.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

argon;1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 160886017
1,2,3,4-tetrahydroisoquinoline-1,3,4-tricarboxylic acid
CID 172790476
2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxylic acid
CID 83679707
(1S,2S)-2-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 15696258
bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl iodide
CID 22956884
2,3-dihydro-1H-indene-1,2-dicarboxylic acid
CID 21427203
(2R)-2-phenyl-2,3-dihydro-1H-indole
CID 7004228
(2S,5R)-5-phenylpyrrolidine-2-carboxylic acid;hydrochloride
CID 70544231
(1R,2S)-1-amino-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70327463
1-(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 141111566
disodium;2,3-dihydro-1H-indene-2-carboxylic acid;hydride
CID 173251406
(3S)-3-phenyl-3,4-dihydro-2H-isoquinolin-1-one
CID 15416039

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The IUPAC name of 3-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid (CID 68765207) is 3-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid.
What is the SMILES notation for 3-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The canonical SMILES for 3-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid is O=C(O)C1NC(c2ccccc2)Cc2ccccc21.
What is the InChIKey of 3-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The InChIKey is OQICQWGJPRYPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c18-16(19)15-13-9-5-4-8-12(13)10-14(17-15)11-6-2-1-3-7-11/h1-9,14-15,17H,10H2,(H,18,19).
What are the key properties of 3-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
3-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid is sourced from PubChem (CID 68765207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).