1-phenyl-1,4-dihydroisoquinoline-3-carboxylic acid

C16H13NO2 — CID 91167568

IUPAC1-phenyl-1,4-dihydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1=NC(c2ccccc2)c2ccccc2C1
InChIInChI=1S/C16H13NO2/c18-16(19)14-10-12-8-4-5-9-13(12)15(17-14)11-6-2-1-3-7-11/h1-9,15H,10H2,(H,18,19)
InChIKeyCVDLHHFDGBEYPV-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.86
Rot. Bonds2

About 1-phenyl-1,4-dihydroisoquinoline-3-carboxylic acid

1-phenyl-1,4-dihydroisoquinoline-3-carboxylic acid (PubChem CID 91167568) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-phenyl-1,4-dihydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-phenyl-1,4-dihydroisoquinoline-3-carboxylic acid
PubChem CID91167568
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Name1-phenyl-1,4-dihydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1=NC(c2ccccc2)c2ccccc2C1
InChIInChI=1S/C16H13NO2/c18-16(19)14-10-12-8-4-5-9-13(12)15(17-14)11-6-2-1-3-7-11/h1-9,15H,10H2,(H,18,19)
InChIKeyCVDLHHFDGBEYPV-UHFFFAOYSA-N
XLogP2.86
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

bis(N,N-dimethyl-1-phenyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride
CID 70456847
3-benzyl-2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepine
CID 14978261
N,N-dimethyl-1-pyridin-3-yl-1,4-dihydroisoquinolin-3-amine;hydrate;dihydrochloride
CID 70407102
2-methyl-5-phenyl-3-(2-phenylethyl)-1,5-dihydro-2,4-benzodiazepine
CID 10472445
(5S)-2-methyl-5-phenyl-3-(2-phenylethyl)-1,5-dihydro-2,4-benzodiazepine;hydrochloride
CID 70687135
9,10-dihydroanthracene-9-carbonyl chloride
CID 14248600
(E)-(1-phenyl-1,3-dihydroinden-2-ylidene)methanol
CID 101182639
decacyclo[57.4.0.03,8.010,15.017,22.024,29.031,36.038,43.045,50.052,57]trihexaconta-1(63),3,5,7,10,12,14,17,19,21,24,26,28,31,33,35,38,40,42,45,47,49,52,54,56,59,61-heptacosaene-2,16-diol
CID 10033475
N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121225936
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylic acid
CID 12515647
3-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 68765207
(3S)-2-methyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 129410825

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-1,4-dihydroisoquinoline-3-carboxylic acid?
The IUPAC name of 1-phenyl-1,4-dihydroisoquinoline-3-carboxylic acid (CID 91167568) is 1-phenyl-1,4-dihydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-phenyl-1,4-dihydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-phenyl-1,4-dihydroisoquinoline-3-carboxylic acid is O=C(O)C1=NC(c2ccccc2)c2ccccc2C1.
What is the InChIKey of 1-phenyl-1,4-dihydroisoquinoline-3-carboxylic acid?
The InChIKey is CVDLHHFDGBEYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c18-16(19)14-10-12-8-4-5-9-13(12)15(17-14)11-6-2-1-3-7-11/h1-9,15H,10H2,(H,18,19).
What are the key properties of 1-phenyl-1,4-dihydroisoquinoline-3-carboxylic acid?
1-phenyl-1,4-dihydroisoquinoline-3-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-1,4-dihydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 91167568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).