[1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone

C22H20N2O2 — CID 110288981

IUPAC[1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
SMILESCOc1ccc(C2c3ccccc3CCN2C(=O)c2cccnc2)cc1
InChIInChI=1S/C22H20N2O2/c1-26-19-10-8-17(9-11-19)21-20-7-3-2-5-16(20)12-14-24(21)22(25)18-6-4-13-23-15-18/h2-11,13,15,21H,12,14H2,1H3
InChIKeyREXMUNWZKNZYJC-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.88
Rot. Bonds3

About [1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone

[1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone (PubChem CID 110288981) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
PubChem CID110288981
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name[1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
SMILESCOc1ccc(C2c3ccccc3CCN2C(=O)c2cccnc2)cc1
InChIInChI=1S/C22H20N2O2/c1-26-19-10-8-17(9-11-19)21-20-7-3-2-5-16(20)12-14-24(21)22(25)18-6-4-13-23-15-18/h2-11,13,15,21H,12,14H2,1H3
InChIKeyREXMUNWZKNZYJC-UHFFFAOYSA-N
XLogP3.88
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methoxyphenyl)-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110400524
pyridin-3-yl-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110400545
(4-methoxyphenyl)-(6-methyl-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110289077
(2-methoxyphenyl)-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110400522
[1-(2-methyl-4-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-pyridin-3-ylmethanone
CID 134076481
[1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
CID 110288971
(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-3-ylmethanone
CID 110288908
(2-fluorophenyl)-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110400518
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
CID 2348550
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methoxyphenyl)methanone
CID 992902
2-methyl-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110400609
[(1S)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
CID 95803394

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone?
The IUPAC name of [1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone (CID 110288981) is [1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone is COc1ccc(C2c3ccccc3CCN2C(=O)c2cccnc2)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone?
The InChIKey is REXMUNWZKNZYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2/c1-26-19-10-8-17(9-11-19)21-20-7-3-2-5-16(20)12-14-24(21)22(25)18-6-4-13-23-15-18/h2-11,13,15,21H,12,14H2,1H3.
What are the key properties of [1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone?
[1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone has a molecular weight of 344.41 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 110288981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).