1-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one

C23H29NO4 — CID 46095278

IUPAC1-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
SMILESCCCCC(=O)N1CCc2cc(OC)c(OC)cc2C1c1ccc(OC)cc1
InChIInChI=1S/C23H29NO4/c1-5-6-7-22(25)24-13-12-17-14-20(27-3)21(28-4)15-19(17)23(24)16-8-10-18(26-2)11-9-16/h8-11,14-15,23H,5-7,12-13H2,1-4H3
InChIKeyMOAAIHFINFGLSY-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.38
Rot. Bonds7

About 1-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one

1-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one (PubChem CID 46095278) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one.

Molecular Properties

Compound Name1-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
PubChem CID46095278
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name1-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
SMILESCCCCC(=O)N1CCc2cc(OC)c(OC)cc2C1c1ccc(OC)cc1
InChIInChI=1S/C23H29NO4/c1-5-6-7-22(25)24-13-12-17-14-20(27-3)21(28-4)15-19(17)23(24)16-8-10-18(26-2)11-9-16/h8-11,14-15,23H,5-7,12-13H2,1-4H3
InChIKeyMOAAIHFINFGLSY-UHFFFAOYSA-N
XLogP4.38
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one with MolForge

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Related Compounds

(2S)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
CID 92762148
(3R)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one
CID 92762353
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylsulfanylpropan-1-one
CID 112793788
[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methoxyphenyl)methanone
CID 4750194
1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 4623559
2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 4711763
1-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]hexan-1-one
CID 7265535
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
1-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 3549910
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one
CID 25468031
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92760085

Frequently Asked Questions

What is the IUPAC name of 1-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?
The IUPAC name of 1-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one (CID 46095278) is 1-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one.
What is the SMILES notation for 1-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?
The canonical SMILES for 1-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one is CCCCC(=O)N1CCc2cc(OC)c(OC)cc2C1c1ccc(OC)cc1.
What is the InChIKey of 1-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?
The InChIKey is MOAAIHFINFGLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-5-6-7-22(25)24-13-12-17-14-20(27-3)21(28-4)15-19(17)23(24)16-8-10-18(26-2)11-9-16/h8-11,14-15,23H,5-7,12-13H2,1-4H3.
What are the key properties of 1-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?
1-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one has a molecular weight of 383.49 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one is sourced from PubChem (CID 46095278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).