1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride

C20H22ClNO5 — CID 21486964

IUPAC1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
SMILESCOc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)Cl)cc1OC
InChIInChI=1S/C20H22ClNO5/c1-24-15-6-5-13(10-16(15)25-2)19-14-11-18(27-4)17(26-3)9-12(14)7-8-22(19)20(21)23/h5-6,9-11,19H,7-8H2,1-4H3
InChIKeyLXIOOJWOIYSQSG-UHFFFAOYSA-N
MW391.85 g/mol
LogP4.03
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride

1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride (PubChem CID 21486964) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
PubChem CID21486964
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Name1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
SMILESCOc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)Cl)cc1OC
InChIInChI=1S/C20H22ClNO5/c1-24-15-6-5-13(10-16(15)25-2)19-14-11-18(27-4)17(26-3)9-12(14)7-8-22(19)20(21)23/h5-6,9-11,19H,7-8H2,1-4H3
InChIKeyLXIOOJWOIYSQSG-UHFFFAOYSA-N
XLogP4.03
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methyl (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7450865
[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methoxyphenyl)methanone
CID 4750194
(1S)-1-[(1S)-2-carbonochloridoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
CID 101224182
1-[(1R)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 40514092
[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 2223283
[1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 98400256
methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11847566
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
(2S)-1-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one
CID 92773151
1-[1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10916136

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride (CID 21486964) is 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride is COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)Cl)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride?
The InChIKey is LXIOOJWOIYSQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO5/c1-24-15-6-5-13(10-16(15)25-2)19-14-11-18(27-4)17(26-3)9-12(14)7-8-22(19)20(21)23/h5-6,9-11,19H,7-8H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride?
1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride has a molecular weight of 391.85 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride is sourced from PubChem (CID 21486964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).