1-[(4R)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C28H30N2O6 — CID 164958928

IUPAC1-[(4R)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2ccccc2[C@@H](C(=O)CO)C1.C=CC(=O)N1Cc2ccccc2[C@H](C(=O)CO)C1
InChIInChI=1S/2C14H15NO3/c2*1-2-14(18)15-7-10-5-3-4-6-11(10)12(8-15)13(17)9-16/h2*2-6,12,16H,1,7-9H2/t2*12-/m10/s1
InChIKeyBOAQCOINEKFHKW-IZIBOJBPSA-N
MW490.56 g/mol
LogP1.72
Rot. Bonds6

About 1-[(4R)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[(4R)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 164958928) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is 1-[(4R)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4R)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID164958928
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Name1-[(4R)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2ccccc2[C@@H](C(=O)CO)C1.C=CC(=O)N1Cc2ccccc2[C@H](C(=O)CO)C1
InChIInChI=1S/2C14H15NO3/c2*1-2-14(18)15-7-10-5-3-4-6-11(10)12(8-15)13(17)9-16/h2*2-6,12,16H,1,7-9H2/t2*12-/m10/s1
InChIKeyBOAQCOINEKFHKW-IZIBOJBPSA-N
XLogP1.72
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(4R)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one 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

(4R)-N-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 155140615
1-(4-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 144832355
1-(4-propyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 123574710
1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140645
1-[(4S)-6-(2-hydroxyethyl)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164785867
1-[(4R)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140628
1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one
CID 166406899
2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263301
1-[(4R)-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140617
2-[1-hydroxypropan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 104553147
1-[(4R)-6-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140983
1-[(4S)-4,6-diphenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164785802

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4R)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 164958928) is 1-[(4R)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4R)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4R)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1Cc2ccccc2[C@@H](C(=O)CO)C1.C=CC(=O)N1Cc2ccccc2[C@H](C(=O)CO)C1.
What is the InChIKey of 1-[(4R)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is BOAQCOINEKFHKW-IZIBOJBPSA-N. The full InChI is InChI=1S/2C14H15NO3/c2*1-2-14(18)15-7-10-5-3-4-6-11(10)12(8-15)13(17)9-16/h2*2-6,12,16H,1,7-9H2/t2*12-/m10/s1.
What are the key properties of 1-[(4R)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[(4R)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 490.56 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 164958928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).