(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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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).