1-[(3,4-dichlorophenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylic acid

C19H17Cl2NO5 — CID 22643389

IUPAC1-[(3,4-dichlorophenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)C(Cc1ccc(Cl)c(Cl)c1)N(C(=O)O)CC2
InChIInChI=1S/C19H17Cl2NO5/c1-27-17-8-11-4-5-22(19(25)26)16(12(11)9-13(17)18(23)24)7-10-2-3-14(20)15(21)6-10/h2-3,6,8-9,16H,4-5,7H2,1H3,(H,23,24)(H,25,26)
InChIKeyQJCGFYAGLVCNEE-UHFFFAOYSA-N
MW410.25 g/mol
LogP4.52
Rot. Bonds4

About 1-[(3,4-dichlorophenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylic acid

1-[(3,4-dichlorophenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylic acid (PubChem CID 22643389) has the molecular formula C19H17Cl2NO5 and a molecular weight of 410.25 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylic acid
PubChem CID22643389
Molecular FormulaC19H17Cl2NO5
Molecular Weight410.25 g/mol
Exact Mass409.05
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)C(Cc1ccc(Cl)c(Cl)c1)N(C(=O)O)CC2
InChIInChI=1S/C19H17Cl2NO5/c1-27-17-8-11-4-5-22(19(25)26)16(12(11)9-13(17)18(23)24)7-10-2-3-14(20)15(21)6-10/h2-3,6,8-9,16H,4-5,7H2,1H3,(H,23,24)(H,25,26)
InChIKeyQJCGFYAGLVCNEE-UHFFFAOYSA-N
XLogP4.52
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 22643301
1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
(3-chloro-4-methylphenyl)-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41145102
N-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 20787846
(1R)-N-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791551
N-(2,4-dichlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3772024
1-[(3,4-dichlorophenyl)methyl]-6-methoxy-2-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 22643354
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791544
(2-chlorophenyl)-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 4602460
(1S)-2-[(3,4-dichlorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol
CID 102064325
N-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 5093480
1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3100778

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylic acid (CID 22643389) is 1-[(3,4-dichlorophenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylic acid is COc1cc2c(cc1C(=O)O)C(Cc1ccc(Cl)c(Cl)c1)N(C(=O)O)CC2.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylic acid?
The InChIKey is QJCGFYAGLVCNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO5/c1-27-17-8-11-4-5-22(19(25)26)16(12(11)9-13(17)18(23)24)7-10-2-3-14(20)15(21)6-10/h2-3,6,8-9,16H,4-5,7H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylic acid?
1-[(3,4-dichlorophenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylic acid has a molecular weight of 410.25 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylic acid is sourced from PubChem (CID 22643389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).