methyl (1R)-1-phenyl-1-(2-phenylethynyl)-3,4-dihydroisoquinoline-2-carboxylate

C25H21NO2 — CID 132527261

IUPACmethyl (1R)-1-phenyl-1-(2-phenylethynyl)-3,4-dihydroisoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccccc2[C@]1(C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H21NO2/c1-28-24(27)26-19-17-21-12-8-9-15-23(21)25(26,22-13-6-3-7-14-22)18-16-20-10-4-2-5-11-20/h2-15H,17,19H2,1H3/t25-/m0/s1
InChIKeyDFKUPSRVLBNEIL-VWLOTQADSA-N
MW367.45 g/mol
LogP4.61
Rot. Bonds1

About methyl (1R)-1-phenyl-1-(2-phenylethynyl)-3,4-dihydroisoquinoline-2-carboxylate

methyl (1R)-1-phenyl-1-(2-phenylethynyl)-3,4-dihydroisoquinoline-2-carboxylate (PubChem CID 132527261) has the molecular formula C25H21NO2 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl (1R)-1-phenyl-1-(2-phenylethynyl)-3,4-dihydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-1-phenyl-1-(2-phenylethynyl)-3,4-dihydroisoquinoline-2-carboxylate
PubChem CID132527261
Molecular FormulaC25H21NO2
Molecular Weight367.45 g/mol
Exact Mass367.16
IUPAC Namemethyl (1R)-1-phenyl-1-(2-phenylethynyl)-3,4-dihydroisoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccccc2[C@]1(C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H21NO2/c1-28-24(27)26-19-17-21-12-8-9-15-23(21)25(26,22-13-6-3-7-14-22)18-16-20-10-4-2-5-11-20/h2-15H,17,19H2,1H3/t25-/m0/s1
InChIKeyDFKUPSRVLBNEIL-VWLOTQADSA-N
XLogP4.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-methoxy-4-(2-phenylethynyl)piperidine-1-carboxylate
CID 162372020
methyl 1-hydroxy-2,3-dihydroindene-1-carboxylate
CID 62213056
(1S)-1-phenyl-1-prop-2-enyl-3,4-dihydroisoquinoline-2-carboxylic acid
CID 67438482
methyl (1R)-1-amino-2,3-dihydroindene-1-carboxylate
CID 67850264
methyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 11253195
2-methoxy-1-spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-ylethanone;hydrochloride
CID 118742012
tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate
CID 10685859
2-O-tert-butyl 1-O-methyl 1-benzyl-3H-isoindole-1,2-dicarboxylate
CID 142960074
1-methoxy-2,3-dihydroindene-1-carboxylic acid
CID 22367227
[(1S)-2-carbamoyl-1-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-yl] carbamate
CID 175596647
1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroisoquinoline-1-carboxylic acid
CID 11213262
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1-phenyl-1-(2-phenylethynyl)-3,4-dihydroisoquinoline-2-carboxylate?
The IUPAC name of methyl (1R)-1-phenyl-1-(2-phenylethynyl)-3,4-dihydroisoquinoline-2-carboxylate (CID 132527261) is methyl (1R)-1-phenyl-1-(2-phenylethynyl)-3,4-dihydroisoquinoline-2-carboxylate.
What is the SMILES notation for methyl (1R)-1-phenyl-1-(2-phenylethynyl)-3,4-dihydroisoquinoline-2-carboxylate?
The canonical SMILES for methyl (1R)-1-phenyl-1-(2-phenylethynyl)-3,4-dihydroisoquinoline-2-carboxylate is COC(=O)N1CCc2ccccc2[C@]1(C#Cc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (1R)-1-phenyl-1-(2-phenylethynyl)-3,4-dihydroisoquinoline-2-carboxylate?
The InChIKey is DFKUPSRVLBNEIL-VWLOTQADSA-N. The full InChI is InChI=1S/C25H21NO2/c1-28-24(27)26-19-17-21-12-8-9-15-23(21)25(26,22-13-6-3-7-14-22)18-16-20-10-4-2-5-11-20/h2-15H,17,19H2,1H3/t25-/m0/s1.
What are the key properties of methyl (1R)-1-phenyl-1-(2-phenylethynyl)-3,4-dihydroisoquinoline-2-carboxylate?
methyl (1R)-1-phenyl-1-(2-phenylethynyl)-3,4-dihydroisoquinoline-2-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1-phenyl-1-(2-phenylethynyl)-3,4-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 132527261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).