methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H20ClNO4 — CID 11847566

IUPACmethyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2cc(OC)c(OC)cc2C1c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO4/c1-23-16-10-13-8-9-21(19(22)25-3)18(15(13)11-17(16)24-2)12-4-6-14(20)7-5-12/h4-7,10-11,18H,8-9H2,1-3H3
InChIKeyAOWVVILOCZKTDD-UHFFFAOYSA-N
MW361.83 g/mol
LogP4.07
Rot. Bonds3

About methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 11847566) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID11847566
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Namemethyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2cc(OC)c(OC)cc2C1c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO4/c1-23-16-10-13-8-9-21(19(22)25-3)18(15(13)11-17(16)24-2)12-4-6-14(20)7-5-12/h4-7,10-11,18H,8-9H2,1-3H3
InChIKeyAOWVVILOCZKTDD-UHFFFAOYSA-N
XLogP4.07
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 40514092
methyl (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7450865
1-(4-chlorophenyl)-6,7-dimethoxy-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42599977
(4-chlorophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46095698
[1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone
CID 175945042
1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
CID 21486964
1-[(1R)-1-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 95240393
1-[(1S)-1-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 95240392
[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155551693
(3,5-dichlorophenyl)-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92772007
1-[1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10916136
[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4,6-trichlorophenyl)methanone
CID 92818812

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 11847566) is methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2cc(OC)c(OC)cc2C1c1ccc(Cl)cc1.
What is the InChIKey of methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is AOWVVILOCZKTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-23-16-10-13-8-9-21(19(22)25-3)18(15(13)11-17(16)24-2)12-4-6-14(20)7-5-12/h4-7,10-11,18H,8-9H2,1-3H3.
What are the key properties of methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 361.83 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 11847566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).