1-[1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C26H27NO2 — CID 11749479

IUPAC1-[1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1ccc2c(c1)C(CC(c1ccccc1)c1ccccc1)N(C(C)=O)CC2
InChIInChI=1S/C26H27NO2/c1-19(28)27-16-15-22-13-14-23(29-2)17-25(22)26(27)18-24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17,24,26H,15-16,18H2,1-2H3
InChIKeyQECLEPJOSVQLRW-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.36
Rot. Bonds5

About 1-[1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-[1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 11749479) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID11749479
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Name1-[1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1ccc2c(c1)C(CC(c1ccccc1)c1ccccc1)N(C(C)=O)CC2
InChIInChI=1S/C26H27NO2/c1-19(28)27-16-15-22-13-14-23(29-2)17-25(22)26(27)18-24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17,24,26H,15-16,18H2,1-2H3
InChIKeyQECLEPJOSVQLRW-UHFFFAOYSA-N
XLogP5.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 11749479) is 1-[1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COc1ccc2c(c1)C(CC(c1ccccc1)c1ccccc1)N(C(C)=O)CC2.
What is the InChIKey of 1-[1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is QECLEPJOSVQLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2/c1-19(28)27-16-15-22-13-14-23(29-2)17-25(22)26(27)18-24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17,24,26H,15-16,18H2,1-2H3.
What are the key properties of 1-[1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-[1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 385.51 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 11749479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).