dimethyl 2-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate

C21H23NO4 — CID 171487140

IUPACdimethyl 2-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C1c2ccccc2CCN1c1ccc(C)cc1
InChIInChI=1S/C21H23NO4/c1-14-8-10-16(11-9-14)22-13-12-15-6-4-5-7-17(15)19(22)18(20(23)25-2)21(24)26-3/h4-11,18-19H,12-13H2,1-3H3
InChIKeyKEXMVYYOKFEQPL-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.06
Rot. Bonds4

About dimethyl 2-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate

dimethyl 2-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate (PubChem CID 171487140) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is dimethyl 2-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate
PubChem CID171487140
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namedimethyl 2-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C1c2ccccc2CCN1c1ccc(C)cc1
InChIInChI=1S/C21H23NO4/c1-14-8-10-16(11-9-14)22-13-12-15-6-4-5-7-17(15)19(22)18(20(23)25-2)21(24)26-3/h4-11,18-19H,12-13H2,1-3H3
InChIKeyKEXMVYYOKFEQPL-UHFFFAOYSA-N
XLogP3.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate?
The IUPAC name of dimethyl 2-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate (CID 171487140) is dimethyl 2-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate is COC(=O)C(C(=O)OC)C1c2ccccc2CCN1c1ccc(C)cc1.
What is the InChIKey of dimethyl 2-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate?
The InChIKey is KEXMVYYOKFEQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14-8-10-16(11-9-14)22-13-12-15-6-4-5-7-17(15)19(22)18(20(23)25-2)21(24)26-3/h4-11,18-19H,12-13H2,1-3H3.
What are the key properties of dimethyl 2-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate?
dimethyl 2-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate has a molecular weight of 353.42 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate is sourced from PubChem (CID 171487140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).