2-methyl-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C18H20N2O — CID 110400609

IUPAC2-methyl-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCC(C)C(=O)N1CCc2ccccc2C1c1ccncc1
InChIInChI=1S/C18H20N2O/c1-13(2)18(21)20-12-9-14-5-3-4-6-16(14)17(20)15-7-10-19-11-8-15/h3-8,10-11,13,17H,9,12H2,1-2H3
InChIKeyATFOWQKQGHVYDC-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.21
Rot. Bonds2

About 2-methyl-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

2-methyl-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 110400609) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-methyl-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID110400609
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-methyl-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCC(C)C(=O)N1CCc2ccccc2C1c1ccncc1
InChIInChI=1S/C18H20N2O/c1-13(2)18(21)20-12-9-14-5-3-4-6-16(14)17(20)15-7-10-19-11-8-15/h3-8,10-11,13,17H,9,12H2,1-2H3
InChIKeyATFOWQKQGHVYDC-UHFFFAOYSA-N
XLogP3.21
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclobutyl-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110400666
N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121225936
1-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone
CID 92818850
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 162108851
4-phenoxy-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 110400639
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
1-[1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpentan-1-one
CID 46095595
(3S)-3-amino-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 166251862
1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 21266277
(1R)-N-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 90655359
[1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
CID 110288981
[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 46095510

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 110400609) is 2-methyl-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is CC(C)C(=O)N1CCc2ccccc2C1c1ccncc1.
What is the InChIKey of 2-methyl-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is ATFOWQKQGHVYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-13(2)18(21)20-12-9-14-5-3-4-6-16(14)17(20)15-7-10-19-11-8-15/h3-8,10-11,13,17H,9,12H2,1-2H3.
What are the key properties of 2-methyl-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
2-methyl-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 280.37 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 110400609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).