4-phenoxy-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one

C24H24N2O2 — CID 110400639

IUPAC4-phenoxy-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCc2ccccc2C1c1ccncc1
InChIInChI=1S/C24H24N2O2/c27-23(11-6-18-28-21-8-2-1-3-9-21)26-17-14-19-7-4-5-10-22(19)24(26)20-12-15-25-16-13-20/h1-5,7-10,12-13,15-16,24H,6,11,14,17-18H2
InChIKeyZPJKIKBQAFOYAM-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.41
Rot. Bonds6

About 4-phenoxy-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one

4-phenoxy-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one (PubChem CID 110400639) has the molecular formula C24H24N2O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-phenoxy-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one.

Molecular Properties

Compound Name4-phenoxy-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
PubChem CID110400639
Molecular FormulaC24H24N2O2
Molecular Weight372.47 g/mol
Exact Mass372.18
IUPAC Name4-phenoxy-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCc2ccccc2C1c1ccncc1
InChIInChI=1S/C24H24N2O2/c27-23(11-6-18-28-21-8-2-1-3-9-21)26-17-14-19-7-4-5-10-22(19)24(26)20-12-15-25-16-13-20/h1-5,7-10,12-13,15-16,24H,6,11,14,17-18H2
InChIKeyZPJKIKBQAFOYAM-UHFFFAOYSA-N
XLogP4.41
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-methyl-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110400609
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
cyclobutyl-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110400666
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylbutanamide
CID 46829598
4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-propylbutanamide
CID 129384270
[1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
CID 110288981
methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
CID 155390511
2-[2-(2-phenoxyethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212541
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442879
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442883
4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)butanamide
CID 46829826

Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The IUPAC name of 4-phenoxy-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one (CID 110400639) is 4-phenoxy-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one.
What is the SMILES notation for 4-phenoxy-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The canonical SMILES for 4-phenoxy-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one is O=C(CCCOc1ccccc1)N1CCc2ccccc2C1c1ccncc1.
What is the InChIKey of 4-phenoxy-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The InChIKey is ZPJKIKBQAFOYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2/c27-23(11-6-18-28-21-8-2-1-3-9-21)26-17-14-19-7-4-5-10-22(19)24(26)20-12-15-25-16-13-20/h1-5,7-10,12-13,15-16,24H,6,11,14,17-18H2.
What are the key properties of 4-phenoxy-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
4-phenoxy-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one has a molecular weight of 372.47 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one is sourced from PubChem (CID 110400639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).