methyl 2-(2-methyl-3-phenylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate

C24H23NO2 — CID 135146922

IUPACmethyl 2-(2-methyl-3-phenylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN(c1cccc(-c3ccccc3)c1C)C2
InChIInChI=1S/C24H23NO2/c1-17-22(18-7-4-3-5-8-18)9-6-10-23(17)25-14-13-19-15-20(24(26)27-2)11-12-21(19)16-25/h3-12,15H,13-14,16H2,1-2H3
InChIKeyQPVFEWFDGHHXBL-UHFFFAOYSA-N
MW357.45 g/mol
LogP5.01
Rot. Bonds3

About methyl 2-(2-methyl-3-phenylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate

methyl 2-(2-methyl-3-phenylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate (PubChem CID 135146922) has the molecular formula C24H23NO2 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl 2-(2-methyl-3-phenylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-methyl-3-phenylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
PubChem CID135146922
Molecular FormulaC24H23NO2
Molecular Weight357.45 g/mol
Exact Mass357.17
IUPAC Namemethyl 2-(2-methyl-3-phenylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN(c1cccc(-c3ccccc3)c1C)C2
InChIInChI=1S/C24H23NO2/c1-17-22(18-7-4-3-5-8-18)9-6-10-23(17)25-14-13-19-15-20(24(26)27-2)11-12-21(19)16-25/h3-12,15H,13-14,16H2,1-2H3
InChIKeyQPVFEWFDGHHXBL-UHFFFAOYSA-N
XLogP5.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.45
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58147386
methyl 2-(6,7-dimethoxycinnolin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 11501765
2-[[2-(2-methyl-3-phenylphenyl)-1,3-dihydroisoindol-5-yl]methylamino]ethanol
CID 135146919
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738
methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 82582407
methyl 1-benzoyl-2,3-dihydroindole-5-carboxylate
CID 10660450
methyl 2-cyclopentyl-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582498
methyl 4-amino-3-(2,3-dihydroindol-1-yl)benzoate
CID 82785876
(7-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid
CID 156679995
methyl 2-[2-fluoro-4-(methylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 154796828
methyl 2-(1-amino-1-oxopropan-2-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582500

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methyl-3-phenylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The IUPAC name of methyl 2-(2-methyl-3-phenylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate (CID 135146922) is methyl 2-(2-methyl-3-phenylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 2-(2-methyl-3-phenylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The canonical SMILES for methyl 2-(2-methyl-3-phenylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate is COC(=O)c1ccc2c(c1)CCN(c1cccc(-c3ccccc3)c1C)C2.
What is the InChIKey of methyl 2-(2-methyl-3-phenylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The InChIKey is QPVFEWFDGHHXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO2/c1-17-22(18-7-4-3-5-8-18)9-6-10-23(17)25-14-13-19-15-20(24(26)27-2)11-12-21(19)16-25/h3-12,15H,13-14,16H2,1-2H3.
What are the key properties of methyl 2-(2-methyl-3-phenylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate?
methyl 2-(2-methyl-3-phenylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methyl-3-phenylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate is sourced from PubChem (CID 135146922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).