[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-amino-3-chlorobenzoate

C20H21ClN2O5 — CID 24531285

IUPAC[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-amino-3-chlorobenzoate
SMILESCOc1cc2c(cc1OC)CN(C(=O)COC(=O)c1cccc(Cl)c1N)CC2
InChIInChI=1S/C20H21ClN2O5/c1-26-16-8-12-6-7-23(10-13(12)9-17(16)27-2)18(24)11-28-20(25)14-4-3-5-15(21)19(14)22/h3-5,8-9H,6-7,10-11,22H2,1-2H3
InChIKeyCIWGPHORLCERDR-UHFFFAOYSA-N
MW404.85 g/mol
LogP2.68
Rot. Bonds5

About [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-amino-3-chlorobenzoate

[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-amino-3-chlorobenzoate (PubChem CID 24531285) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-amino-3-chlorobenzoate.

Molecular Properties

Compound Name[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-amino-3-chlorobenzoate
PubChem CID24531285
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Name[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-amino-3-chlorobenzoate
SMILESCOc1cc2c(cc1OC)CN(C(=O)COC(=O)c1cccc(Cl)c1N)CC2
InChIInChI=1S/C20H21ClN2O5/c1-26-16-8-12-6-7-23(10-13(12)9-17(16)27-2)18(24)11-28-20(25)14-4-3-5-15(21)19(14)22/h3-5,8-9H,6-7,10-11,22H2,1-2H3
InChIKeyCIWGPHORLCERDR-UHFFFAOYSA-N
XLogP2.68
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-amino-3-chlorobenzoate with MolForge

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Related Compounds

2-O-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506404
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-dichlorobenzoate
CID 18776698
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 9229593
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 8581682
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 42117392
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
CID 46608646
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-difluorobenzoate
CID 8807770
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 27894632
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4-difluorobenzoate
CID 9490767
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681414
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8598761

Frequently Asked Questions

What is the IUPAC name of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-amino-3-chlorobenzoate?
The IUPAC name of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-amino-3-chlorobenzoate (CID 24531285) is [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-amino-3-chlorobenzoate.
What is the SMILES notation for [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-amino-3-chlorobenzoate?
The canonical SMILES for [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-amino-3-chlorobenzoate is COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1cccc(Cl)c1N)CC2.
What is the InChIKey of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-amino-3-chlorobenzoate?
The InChIKey is CIWGPHORLCERDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-26-16-8-12-6-7-23(10-13(12)9-17(16)27-2)18(24)11-28-20(25)14-4-3-5-15(21)19(14)22/h3-5,8-9H,6-7,10-11,22H2,1-2H3.
What are the key properties of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-amino-3-chlorobenzoate?
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-amino-3-chlorobenzoate has a molecular weight of 404.85 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-amino-3-chlorobenzoate is sourced from PubChem (CID 24531285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).