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

C25H32ClNO3 — CID 46095355

IUPAC1-[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)N1CCc2cc(OC)c(OC)cc2C1c1cccc(Cl)c1
InChIInChI=1S/C25H32ClNO3/c1-5-7-9-17(6-2)25(28)27-13-12-18-15-22(29-3)23(30-4)16-21(18)24(27)19-10-8-11-20(26)14-19/h8,10-11,14-17,24H,5-7,9,12-13H2,1-4H3
InChIKeyWWVWOMROUWDYJT-UHFFFAOYSA-N
MW429.99 g/mol
LogP6.05
Rot. Bonds8

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

1-[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one (PubChem CID 46095355) has the molecular formula C25H32ClNO3 and a molecular weight of 429.99 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
PubChem CID46095355
Molecular FormulaC25H32ClNO3
Molecular Weight429.99 g/mol
Exact Mass429.21
IUPAC Name1-[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)N1CCc2cc(OC)c(OC)cc2C1c1cccc(Cl)c1
InChIInChI=1S/C25H32ClNO3/c1-5-7-9-17(6-2)25(28)27-13-12-18-15-22(29-3)23(30-4)16-21(18)24(27)19-10-8-11-20(26)14-19/h8,10-11,14-17,24H,5-7,9,12-13H2,1-4H3
InChIKeyWWVWOMROUWDYJT-UHFFFAOYSA-N
XLogP6.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.99
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-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
(2R)-1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
CID 92767798
1-[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylbutan-1-one
CID 92761747
[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 46095381
[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46095359
[(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone
CID 92772359
1-[(1R)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 40514092
(4-chlorophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46095698
methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11847566
[(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 92773371
(2S)-1-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one
CID 92773151
1-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylbutan-1-one
CID 46095774

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one?
The IUPAC name of 1-[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one (CID 46095355) is 1-[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one.
What is the SMILES notation for 1-[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one?
The canonical SMILES for 1-[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one is CCCCC(CC)C(=O)N1CCc2cc(OC)c(OC)cc2C1c1cccc(Cl)c1.
What is the InChIKey of 1-[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one?
The InChIKey is WWVWOMROUWDYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClNO3/c1-5-7-9-17(6-2)25(28)27-13-12-18-15-22(29-3)23(30-4)16-21(18)24(27)19-10-8-11-20(26)14-19/h8,10-11,14-17,24H,5-7,9,12-13H2,1-4H3.
What are the key properties of 1-[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one?
1-[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one has a molecular weight of 429.99 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one is sourced from PubChem (CID 46095355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).