2-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enoic acid

C19H19NO2 — CID 167964480

IUPAC2-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1Cc2ccccc2CC1c1ccccc1)C(=O)O
InChIInChI=1S/C19H19NO2/c1-14(19(21)22)12-20-13-17-10-6-5-9-16(17)11-18(20)15-7-3-2-4-8-15/h2-10,18H,1,11-13H2,(H,21,22)
InChIKeyGVECPJTXEBYDHT-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.43
Rot. Bonds4

About 2-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enoic acid

2-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enoic acid (PubChem CID 167964480) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enoic acid
PubChem CID167964480
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name2-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1Cc2ccccc2CC1c1ccccc1)C(=O)O
InChIInChI=1S/C19H19NO2/c1-14(19(21)22)12-20-13-17-10-6-5-9-16(17)11-18(20)15-7-3-2-4-8-15/h2-10,18H,1,11-13H2,(H,21,22)
InChIKeyGVECPJTXEBYDHT-UHFFFAOYSA-N
XLogP3.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
2-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82582322
(3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895925
methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70057574
(3S)-2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104896002
2-(2,3-dichloroprop-2-enyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 79173783
2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)prop-2-enoic acid
CID 166244917
3-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
CID 119163734
4-[(3-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022103
(3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 148549324
2-butyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224019
(3S)-2-hept-6-enyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 107007899

Frequently Asked Questions

What is the IUPAC name of 2-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enoic acid (CID 167964480) is 2-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enoic acid is C=C(CN1Cc2ccccc2CC1c1ccccc1)C(=O)O.
What is the InChIKey of 2-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enoic acid?
The InChIKey is GVECPJTXEBYDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c1-14(19(21)22)12-20-13-17-10-6-5-9-16(17)11-18(20)15-7-3-2-4-8-15/h2-10,18H,1,11-13H2,(H,21,22).
What are the key properties of 2-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enoic acid?
2-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enoic acid has a molecular weight of 293.37 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 167964480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).