1-[1-(2,4-dimethylphenyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one

C22H27NO3 — CID 167581063

IUPAC1-[1-(2,4-dimethylphenyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
SMILESCCCC(=O)N1CCc2cc(OC)c(O)cc2C1c1ccc(C)cc1C
InChIInChI=1S/C22H27NO3/c1-5-6-21(25)23-10-9-16-12-20(26-4)19(24)13-18(16)22(23)17-8-7-14(2)11-15(17)3/h7-8,11-13,22,24H,5-6,9-10H2,1-4H3
InChIKeyHELZSXWVITXBMS-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.29
Rot. Bonds4

About 1-[1-(2,4-dimethylphenyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one

1-[1-(2,4-dimethylphenyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (PubChem CID 167581063) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 1-[1-(2,4-dimethylphenyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-(2,4-dimethylphenyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
PubChem CID167581063
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name1-[1-(2,4-dimethylphenyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
SMILESCCCC(=O)N1CCc2cc(OC)c(O)cc2C1c1ccc(C)cc1C
InChIInChI=1S/C22H27NO3/c1-5-6-21(25)23-10-9-16-12-20(26-4)19(24)13-18(16)22(23)17-8-7-14(2)11-15(17)3/h7-8,11-13,22,24H,5-6,9-10H2,1-4H3
InChIKeyHELZSXWVITXBMS-UHFFFAOYSA-N
XLogP4.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[1-(2,4-dimethylphenyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one with MolForge

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Related Compounds

1-[7-[2-(3-aminophenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 161309947
1-[1-(2,4-dimethylphenyl)-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 162258769
1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(4-methoxy-3-nitrophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 167615277
1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 163283500
1-[7-[2-(3-amino-4-methoxyphenyl)ethoxy]-1-[4-(dimethylamino)-2-methylphenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 167618541
2-O-tert-butyl 6-O-methyl 1-(2,4-dimethylphenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
CID 146910710
1-[7-[2-(3-chloro-5-hydroxyphenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one
CID 167640858
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,4,6-trimethylphenyl)propan-1-one
CID 71231390
3-[(1S)-6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one
CID 51686907
1-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 46095278
1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 142620496
1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(6-methoxypyrazin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one
CID 162258771

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dimethylphenyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The IUPAC name of 1-[1-(2,4-dimethylphenyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (CID 167581063) is 1-[1-(2,4-dimethylphenyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.
What is the SMILES notation for 1-[1-(2,4-dimethylphenyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The canonical SMILES for 1-[1-(2,4-dimethylphenyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is CCCC(=O)N1CCc2cc(OC)c(O)cc2C1c1ccc(C)cc1C.
What is the InChIKey of 1-[1-(2,4-dimethylphenyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The InChIKey is HELZSXWVITXBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-5-6-21(25)23-10-9-16-12-20(26-4)19(24)13-18(16)22(23)17-8-7-14(2)11-15(17)3/h7-8,11-13,22,24H,5-6,9-10H2,1-4H3.
What are the key properties of 1-[1-(2,4-dimethylphenyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
1-[1-(2,4-dimethylphenyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one has a molecular weight of 353.46 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dimethylphenyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is sourced from PubChem (CID 167581063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).