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

C23H28ClNO3 — CID 92761747

IUPAC1-[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccccc1Cl
InChIInChI=1S/C23H28ClNO3/c1-5-15(6-2)23(26)25-12-11-16-13-20(27-3)21(28-4)14-18(16)22(25)17-9-7-8-10-19(17)24/h7-10,13-15,22H,5-6,11-12H2,1-4H3/t22-/m0/s1
InChIKeyITFOHTBGNBUZNK-QFIPXVFZSA-N
MW401.93 g/mol
LogP5.27
Rot. Bonds6

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

1-[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylbutan-1-one (PubChem CID 92761747) has the molecular formula C23H28ClNO3 and a molecular weight of 401.93 g/mol. Its IUPAC name is 1-[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylbutan-1-one
PubChem CID92761747
Molecular FormulaC23H28ClNO3
Molecular Weight401.93 g/mol
Exact Mass401.18
IUPAC Name1-[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccccc1Cl
InChIInChI=1S/C23H28ClNO3/c1-5-15(6-2)23(26)25-12-11-16-13-20(27-3)21(28-4)14-18(16)22(25)17-9-7-8-10-19(17)24/h7-10,13-15,22H,5-6,11-12H2,1-4H3/t22-/m0/s1
InChIKeyITFOHTBGNBUZNK-QFIPXVFZSA-N
XLogP5.27
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.93
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 92770735
1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
CID 46095805
1-[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
CID 92770805
(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-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbut-2-en-1-one
CID 46095711
[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone
CID 92773137
[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 46095757
1-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylbutan-1-one
CID 46095774
[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone
CID 92772488
[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
CID 92771590
1-[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
CID 46095355
(2R)-1-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
CID 92760227

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylbutan-1-one (CID 92761747) is 1-[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccccc1Cl.
What is the InChIKey of 1-[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylbutan-1-one?
The InChIKey is ITFOHTBGNBUZNK-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H28ClNO3/c1-5-15(6-2)23(26)25-12-11-16-13-20(27-3)21(28-4)14-18(16)22(25)17-9-7-8-10-19(17)24/h7-10,13-15,22H,5-6,11-12H2,1-4H3/t22-/m0/s1.
What are the key properties of 1-[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylbutan-1-one?
1-[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylbutan-1-one has a molecular weight of 401.93 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 92761747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).