1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone;methyl pyrrolidine-2-carboxylate

C17H24N2O4 — CID 143587055

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone;methyl pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1.O=C(CO)N1CCc2ccccc2C1
InChIInChI=1S/C11H13NO2.C6H11NO2/c13-8-11(14)12-6-5-9-3-1-2-4-10(9)7-12;1-9-6(8)5-3-2-4-7-5/h1-4,13H,5-8H2;5,7H,2-4H2,1H3
InChIKeyHDXVEVMHDFKNBD-UHFFFAOYSA-N
MW320.39 g/mol
LogP0.47
Rot. Bonds2

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone;methyl pyrrolidine-2-carboxylate

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone;methyl pyrrolidine-2-carboxylate (PubChem CID 143587055) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone;methyl pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone;methyl pyrrolidine-2-carboxylate
PubChem CID143587055
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone;methyl pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1.O=C(CO)N1CCc2ccccc2C1
InChIInChI=1S/C11H13NO2.C6H11NO2/c13-8-11(14)12-6-5-9-3-1-2-4-10(9)7-12;1-9-6(8)5-3-2-4-7-5/h1-4,13H,5-8H2;5,7H,2-4H2,1H3
InChIKeyHDXVEVMHDFKNBD-UHFFFAOYSA-N
XLogP0.47
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone;methyl pyrrolidine-2-carboxylate 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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
1,3-dihydroisoindol-2-yl(pyrrolidin-2-yl)methanone;hydrochloride
CID 119320268
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-2-ylpropan-1-one
CID 62210843
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-4-yloxyethanone
CID 63876701
(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone
CID 110481278
2-(cyclopropylmethylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 71940480
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992
dicyclohexyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium
CID 2105503
ethane;methanol;methyl pyrrolidine-2-carboxylate
CID 144894204
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-2-carboxamide
CID 119850094
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
(7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)azepan-2-one
CID 129402879

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone;methyl pyrrolidine-2-carboxylate?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone;methyl pyrrolidine-2-carboxylate (CID 143587055) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone;methyl pyrrolidine-2-carboxylate.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone;methyl pyrrolidine-2-carboxylate?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone;methyl pyrrolidine-2-carboxylate is COC(=O)C1CCCN1.O=C(CO)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone;methyl pyrrolidine-2-carboxylate?
The InChIKey is HDXVEVMHDFKNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2.C6H11NO2/c13-8-11(14)12-6-5-9-3-1-2-4-10(9)7-12;1-9-6(8)5-3-2-4-7-5/h1-4,13H,5-8H2;5,7H,2-4H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone;methyl pyrrolidine-2-carboxylate?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone;methyl pyrrolidine-2-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone;methyl pyrrolidine-2-carboxylate is sourced from PubChem (CID 143587055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).