1-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one

C22H27NO4 — CID 110635946

IUPAC1-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2Cc3cc(OC)c(OC)cc3CC2C)c1
InChIInChI=1S/C22H27NO4/c1-15-10-17-12-20(26-3)21(27-4)13-18(17)14-23(15)22(24)9-8-16-6-5-7-19(11-16)25-2/h5-7,11-13,15H,8-10,14H2,1-4H3
InChIKeyQHZYMIJHKKLYBI-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.62
Rot. Bonds6

About 1-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one

1-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one (PubChem CID 110635946) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one
PubChem CID110635946
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name1-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2Cc3cc(OC)c(OC)cc3CC2C)c1
InChIInChI=1S/C22H27NO4/c1-15-10-17-12-20(26-3)21(27-4)13-18(17)14-23(15)22(24)9-8-16-6-5-7-19(11-16)25-2/h5-7,11-13,15H,8-10,14H2,1-4H3
InChIKeyQHZYMIJHKKLYBI-UHFFFAOYSA-N
XLogP3.62
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one
CID 38446915
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 79410444
4-[3-(3-methoxyphenyl)propanoyl]-1,3-dimethylpiperazin-2-one
CID 110708267
3-(3-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 34318339
1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-one
CID 112536109
2-(3,4-dimethoxyphenyl)-1-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110750150
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 66262478
1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 60618818
(2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70814980
2-(4-methoxyphenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone
CID 110727590
1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110738740
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 119412755

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one?
The IUPAC name of 1-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one (CID 110635946) is 1-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one is COc1cccc(CCC(=O)N2Cc3cc(OC)c(OC)cc3CC2C)c1.
What is the InChIKey of 1-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one?
The InChIKey is QHZYMIJHKKLYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-15-10-17-12-20(26-3)21(27-4)13-18(17)14-23(15)22(24)9-8-16-6-5-7-19(11-16)25-2/h5-7,11-13,15H,8-10,14H2,1-4H3.
What are the key properties of 1-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one?
1-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one has a molecular weight of 369.46 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one is sourced from PubChem (CID 110635946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).