[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetate

C28H31Cl2N2O6+ — CID 140605746

IUPAC[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetate
SMILESCOc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)CN2CCc3cc(OC)c(OC)cc3C2)cc1OC
InChIInChI=1S/C28H30Cl2N2O6/c1-34-23-6-5-18(10-25(23)35-2)24(12-20-21(29)13-31-14-22(20)30)38-28(33)16-32-8-7-17-9-26(36-3)27(37-4)11-19(17)15-32/h5-6,9-11,13-14,24H,7-8,12,15-16H2,1-4H3/p+1/t24-/m0/s1
InChIKeyPZLXRGBQZZZUAK-DEOSSOPVSA-O
MW562.47 g/mol
LogP4.73
Rot. Bonds10

About [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetate

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetate (PubChem CID 140605746) has the molecular formula C28H31Cl2N2O6+ and a molecular weight of 562.47 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetate.

Molecular Properties

Compound Name[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetate
PubChem CID140605746
Molecular FormulaC28H31Cl2N2O6+
Molecular Weight562.47 g/mol
Exact Mass561.16
IUPAC Name[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetate
SMILESCOc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)CN2CCc3cc(OC)c(OC)cc3C2)cc1OC
InChIInChI=1S/C28H30Cl2N2O6/c1-34-23-6-5-18(10-25(23)35-2)24(12-20-21(29)13-31-14-22(20)30)38-28(33)16-32-8-7-17-9-26(36-3)27(37-4)11-19(17)15-32/h5-6,9-11,13-14,24H,7-8,12,15-16H2,1-4H3/p+1/t24-/m0/s1
InChIKeyPZLXRGBQZZZUAK-DEOSSOPVSA-O
XLogP4.73
TPSA80.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.47
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetate with MolForge

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Related Compounds

propan-2-yl 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 60690207
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] cyclobutanecarboxylate hydroxide
CID 159252663
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate hydroxide
CID 157469619
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride
CID 142769161
[2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] propanoate
CID 118135472
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-1-(4-formylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 140642598
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-oxo-1-phenyl-2-(2-piperidin-1-ylethoxy)ethyl]amino]methyl]thiophene-2-carboxylate hydroxide
CID 162339791
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-(3-formylphenyl)benzoate hydroxide
CID 162336462
[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-formylbenzoate
CID 140642777
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetate hydroxide
CID 158416772
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-(1-methylpiperidin-4-yl)oxycarbonyl-2,3-dihydroinden-1-yl]amino]methyl]thiophene-2-carboxylate hydroxide
CID 162327994
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
CID 140753444

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetate?
The IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetate (CID 140605746) is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetate.
What is the SMILES notation for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetate?
The canonical SMILES for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetate is COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)CN2CCc3cc(OC)c(OC)cc3C2)cc1OC.
What is the InChIKey of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetate?
The InChIKey is PZLXRGBQZZZUAK-DEOSSOPVSA-O. The full InChI is InChI=1S/C28H30Cl2N2O6/c1-34-23-6-5-18(10-25(23)35-2)24(12-20-21(29)13-31-14-22(20)30)38-28(33)16-32-8-7-17-9-26(36-3)27(37-4)11-19(17)15-32/h5-6,9-11,13-14,24H,7-8,12,15-16H2,1-4H3/p+1/t24-/m0/s1.
What are the key properties of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetate?
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetate has a molecular weight of 562.47 g/mol, XLogP of 4.73, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetate is sourced from PubChem (CID 140605746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).