(1S)-1-phenyl-1-prop-2-enyl-3,4-dihydroisoquinoline-2-carboxylic acid

C19H19NO2 — CID 67438482

IUPAC(1S)-1-phenyl-1-prop-2-enyl-3,4-dihydroisoquinoline-2-carboxylic acid
SMILESC=CC[C@]1(c2ccccc2)c2ccccc2CCN1C(=O)O
InChIInChI=1S/C19H19NO2/c1-2-13-19(16-9-4-3-5-10-16)17-11-7-6-8-15(17)12-14-20(19)18(21)22/h2-11H,1,12-14H2,(H,21,22)/t19-/m0/s1
InChIKeyQZRAZIRTLHVHSL-IBGZPJMESA-N
MW293.37 g/mol
LogP4.04
Rot. Bonds3

About (1S)-1-phenyl-1-prop-2-enyl-3,4-dihydroisoquinoline-2-carboxylic acid

(1S)-1-phenyl-1-prop-2-enyl-3,4-dihydroisoquinoline-2-carboxylic acid (PubChem CID 67438482) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is (1S)-1-phenyl-1-prop-2-enyl-3,4-dihydroisoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-phenyl-1-prop-2-enyl-3,4-dihydroisoquinoline-2-carboxylic acid
PubChem CID67438482
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name(1S)-1-phenyl-1-prop-2-enyl-3,4-dihydroisoquinoline-2-carboxylic acid
SMILESC=CC[C@]1(c2ccccc2)c2ccccc2CCN1C(=O)O
InChIInChI=1S/C19H19NO2/c1-2-13-19(16-9-4-3-5-10-16)17-11-7-6-8-15(17)12-14-20(19)18(21)22/h2-11H,1,12-14H2,(H,21,22)/t19-/m0/s1
InChIKeyQZRAZIRTLHVHSL-IBGZPJMESA-N
XLogP4.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 21474132
(1R)-1-(1-azabicyclo[2.2.2]octan-3-yl)-1-phenyl-3,4-dihydroisoquinoline-2-carboxylic acid
CID 71140907
12b-(hydroxymethyl)-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one
CID 100952357
spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylic acid
CID 66954084
5-oxo-2,4-diphenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylic acid
CID 69419771
3-methyl-3-prop-2-enyl-1,2-dihydroindene
CID 85427456
2-methoxy-1-spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-ylethanone;hydrochloride
CID 118742012
1-amino-2-prop-2-enyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 70071453
(7R)-7-prop-2-enylbicyclo[4.2.0]octa-1,3,5-trien-7-ol
CID 100988172
3,3,4,4-tetrakis(prop-2-enyl)-1,2-dihydronaphthalene
CID 173371645
methyl (1R)-1-phenyl-1-(2-phenylethynyl)-3,4-dihydroisoquinoline-2-carboxylate
CID 132527261
2-hydroxy-1-[1'-(2-phenylethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]ethanone
CID 121350884

Frequently Asked Questions

What is the IUPAC name of (1S)-1-phenyl-1-prop-2-enyl-3,4-dihydroisoquinoline-2-carboxylic acid?
The IUPAC name of (1S)-1-phenyl-1-prop-2-enyl-3,4-dihydroisoquinoline-2-carboxylic acid (CID 67438482) is (1S)-1-phenyl-1-prop-2-enyl-3,4-dihydroisoquinoline-2-carboxylic acid.
What is the SMILES notation for (1S)-1-phenyl-1-prop-2-enyl-3,4-dihydroisoquinoline-2-carboxylic acid?
The canonical SMILES for (1S)-1-phenyl-1-prop-2-enyl-3,4-dihydroisoquinoline-2-carboxylic acid is C=CC[C@]1(c2ccccc2)c2ccccc2CCN1C(=O)O.
What is the InChIKey of (1S)-1-phenyl-1-prop-2-enyl-3,4-dihydroisoquinoline-2-carboxylic acid?
The InChIKey is QZRAZIRTLHVHSL-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19NO2/c1-2-13-19(16-9-4-3-5-10-16)17-11-7-6-8-15(17)12-14-20(19)18(21)22/h2-11H,1,12-14H2,(H,21,22)/t19-/m0/s1.
What are the key properties of (1S)-1-phenyl-1-prop-2-enyl-3,4-dihydroisoquinoline-2-carboxylic acid?
(1S)-1-phenyl-1-prop-2-enyl-3,4-dihydroisoquinoline-2-carboxylic acid has a molecular weight of 293.37 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-phenyl-1-prop-2-enyl-3,4-dihydroisoquinoline-2-carboxylic acid is sourced from PubChem (CID 67438482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).