dimethyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate

C20H21NO4 — CID 11186826

IUPACdimethyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1c2ccccc2CCN1c1ccccc1
InChIInChI=1S/C20H21NO4/c1-24-19(22)17(20(23)25-2)18-16-11-7-6-8-14(16)12-13-21(18)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3
InChIKeyIIHWPNKGAAWODZ-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.75
Rot. Bonds4

About dimethyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate

dimethyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate (PubChem CID 11186826) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is dimethyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
PubChem CID11186826
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namedimethyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1c2ccccc2CCN1c1ccccc1
InChIInChI=1S/C20H21NO4/c1-24-19(22)17(20(23)25-2)18-16-11-7-6-8-14(16)12-13-21(18)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3
InChIKeyIIHWPNKGAAWODZ-UHFFFAOYSA-N
XLogP2.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl [anilino(phenyl)methyl]malonate
CID 2899272
Dimethyl [phenyl(phenylamino)methyl]propanedioate
CID 3385833
Diethyl 2-[phenyl-(4-phenylpiperazin-1-yl)methyl]propanedioate
CID 261339
dimethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate
CID 132533628
diethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate
CID 132533629
dimethyl 2-(3-heptyl-2-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
CID 16759313
dimethyl 2-[2-methoxycarbonyl-3-[(E)-prop-1-enyl]-1H-isoquinolin-1-yl]propanedioate
CID 24867705
dimethyl 2-(3-heptyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate
CID 16759855
methyl (3aR,4R,7S,11cR)-7-(2-methoxy-2-oxoethyl)-4-methyl-1,3-dioxo-2-phenyl-4,5,7,11c-tetrahydro-3aH-pyrrolo[3,4-a]phenanthridine-6-carboxylate
CID 16759866
dimethyl 2-(2-methoxycarbonyl-3-prop-1-enyl-1H-isoquinolin-1-yl)propanedioate
CID 49858687
Dimethyl 2-(4-fluorophenyl)-1-methyl-2,4-dihydroquinoline-3,3-dicarboxylate
CID 51051192
Dimethyl {[2-(4-fluorophenyl)-2,3-dihydro-1h-isoindol-1-yl]methyl}propanedioate
CID 167313340

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate?
The IUPAC name of dimethyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate (CID 11186826) is dimethyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate?
The canonical SMILES for dimethyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate is COC(=O)C(C(=O)OC)C1c2ccccc2CCN1c1ccccc1.
What is the InChIKey of dimethyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate?
The InChIKey is IIHWPNKGAAWODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-24-19(22)17(20(23)25-2)18-16-11-7-6-8-14(16)12-13-21(18)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3.
What are the key properties of dimethyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate?
dimethyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate has a molecular weight of 339.39 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate is sourced from PubChem (CID 11186826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).