1-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C19H21NO — CID 24901529

IUPAC1-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)N1Cc2c(ccc(C)c2C)C(c2ccccc2)C1
InChIInChI=1S/C19H21NO/c1-13-9-10-17-18(14(13)2)11-20(15(3)21)12-19(17)16-7-5-4-6-8-16/h4-10,19H,11-12H2,1-3H3
InChIKeyNUQQEUNSKKLHAW-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.80
Rot. Bonds1

About 1-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

1-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 24901529) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID24901529
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name1-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)N1Cc2c(ccc(C)c2C)C(c2ccccc2)C1
InChIInChI=1S/C19H21NO/c1-13-9-10-17-18(14(13)2)11-20(15(3)21)12-19(17)16-7-5-4-6-8-16/h4-10,19H,11-12H2,1-3H3
InChIKeyNUQQEUNSKKLHAW-UHFFFAOYSA-N
XLogP3.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 24901529) is 1-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CC(=O)N1Cc2c(ccc(C)c2C)C(c2ccccc2)C1.
What is the InChIKey of 1-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is NUQQEUNSKKLHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-13-9-10-17-18(14(13)2)11-20(15(3)21)12-19(17)16-7-5-4-6-8-16/h4-10,19H,11-12H2,1-3H3.
What are the key properties of 1-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
1-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 279.38 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 24901529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).