[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

C19H17Cl3N2O5 — CID 42117392

IUPAC[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCOc1cc2c(cc1OC)CN(C(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl)CC2
InChIInChI=1S/C19H17Cl3N2O5/c1-27-13-5-10-3-4-24(8-11(10)6-14(13)28-2)15(25)9-29-19(26)18-17(22)16(21)12(20)7-23-18/h5-7H,3-4,8-9H2,1-2H3
InChIKeyYRJHNXPWLFZUDP-UHFFFAOYSA-N
MW459.71 g/mol
LogP3.80
Rot. Bonds5

About [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 42117392) has the molecular formula C19H17Cl3N2O5 and a molecular weight of 459.71 g/mol. Its IUPAC name is [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID42117392
Molecular FormulaC19H17Cl3N2O5
Molecular Weight459.71 g/mol
Exact Mass458.02
IUPAC Name[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCOc1cc2c(cc1OC)CN(C(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl)CC2
InChIInChI=1S/C19H17Cl3N2O5/c1-27-13-5-10-3-4-24(8-11(10)6-14(13)28-2)15(25)9-29-19(26)18-17(22)16(21)12(20)7-23-18/h5-7H,3-4,8-9H2,1-2H3
InChIKeyYRJHNXPWLFZUDP-UHFFFAOYSA-N
XLogP3.80
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.71
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate with MolForge

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Related Compounds

[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-amino-3-chlorobenzoate
CID 24531285
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-difluorobenzoate
CID 8807770
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] 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-difluorobenzoate
CID 9490767
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681414
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55402740
2-(3-chloro-4-fluorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 9229503
2-(4-acetyl-2-methoxyphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 24681035
methyl 3-bromo-4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate
CID 24651305

Frequently Asked Questions

What is the IUPAC name of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 42117392) is [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl)CC2.
What is the InChIKey of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is YRJHNXPWLFZUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N2O5/c1-27-13-5-10-3-4-24(8-11(10)6-14(13)28-2)15(25)9-29-19(26)18-17(22)16(21)12(20)7-23-18/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 459.71 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 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] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 42117392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).