[2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-(1-azabicyclo[3.2.2]nonan-3-yloxy)-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate

C42H45Cl2FN2O6 — CID 123402304

IUPAC[2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-(1-azabicyclo[3.2.2]nonan-3-yloxy)-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate
SMILESCCc1cc(Cl)c(CC(OC(=O)c2cccc(CNC(C(=O)OC3CC4CCN(CC4)C3)c3ccc(F)cc3)c2)c2ccc(OC)c(OC)c2)c(Cl)c1
InChIInChI=1S/C42H45Cl2FN2O6/c1-4-26-20-35(43)34(36(44)21-26)23-38(30-10-13-37(50-2)39(22-30)51-3)53-41(48)31-7-5-6-28(18-31)24-46-40(29-8-11-32(45)12-9-29)42(49)52-33-19-27-14-16-47(25-33)17-15-27/h5-13,18,20-22,27,33,38,40,46H,4,14-17,19,23-25H2,1-3H3
InChIKeyQJYKTKDUKQLJOH-UHFFFAOYSA-N
MW763.73 g/mol
LogP8.71
Rot. Bonds14

About [2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-(1-azabicyclo[3.2.2]nonan-3-yloxy)-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate

[2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-(1-azabicyclo[3.2.2]nonan-3-yloxy)-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate (PubChem CID 123402304) has the molecular formula C42H45Cl2FN2O6 and a molecular weight of 763.73 g/mol. Its IUPAC name is [2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-(1-azabicyclo[3.2.2]nonan-3-yloxy)-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate.

Molecular Properties

Compound Name[2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-(1-azabicyclo[3.2.2]nonan-3-yloxy)-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate
PubChem CID123402304
Molecular FormulaC42H45Cl2FN2O6
Molecular Weight763.73 g/mol
Exact Mass762.26
IUPAC Name[2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-(1-azabicyclo[3.2.2]nonan-3-yloxy)-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate
SMILESCCc1cc(Cl)c(CC(OC(=O)c2cccc(CNC(C(=O)OC3CC4CCN(CC4)C3)c3ccc(F)cc3)c2)c2ccc(OC)c(OC)c2)c(Cl)c1
InChIInChI=1S/C42H45Cl2FN2O6/c1-4-26-20-35(43)34(36(44)21-26)23-38(30-10-13-37(50-2)39(22-30)51-3)53-41(48)31-7-5-6-28(18-31)24-46-40(29-8-11-32(45)12-9-29)42(49)52-33-19-27-14-16-47(25-33)17-15-27/h5-13,18,20-22,27,33,38,40,46H,4,14-17,19,23-25H2,1-3H3
InChIKeyQJYKTKDUKQLJOH-UHFFFAOYSA-N
XLogP8.71
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.73
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-(1-azabicyclo[3.2.2]nonan-3-yloxy)-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate with MolForge

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Related Compounds

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[3.2.2]nonan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate
CID 134287214
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate
CID 140643038
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[3.3.1]nonan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate
CID 134287200
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]amino]methyl]benzoate
CID 144638525
[(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate
CID 90186520
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate
CID 90186815
[2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate
CID 134280002
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate
CID 90186666
[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]ethyl]benzoate
CID 129138278
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate
CID 140753493
[(1S)-2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-hydroxyanilino]methyl]benzoate
CID 144638693
[2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 90186747

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-(1-azabicyclo[3.2.2]nonan-3-yloxy)-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate?
The IUPAC name of [2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-(1-azabicyclo[3.2.2]nonan-3-yloxy)-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate (CID 123402304) is [2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-(1-azabicyclo[3.2.2]nonan-3-yloxy)-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate.
What is the SMILES notation for [2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-(1-azabicyclo[3.2.2]nonan-3-yloxy)-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate?
The canonical SMILES for [2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-(1-azabicyclo[3.2.2]nonan-3-yloxy)-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate is CCc1cc(Cl)c(CC(OC(=O)c2cccc(CNC(C(=O)OC3CC4CCN(CC4)C3)c3ccc(F)cc3)c2)c2ccc(OC)c(OC)c2)c(Cl)c1.
What is the InChIKey of [2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-(1-azabicyclo[3.2.2]nonan-3-yloxy)-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate?
The InChIKey is QJYKTKDUKQLJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45Cl2FN2O6/c1-4-26-20-35(43)34(36(44)21-26)23-38(30-10-13-37(50-2)39(22-30)51-3)53-41(48)31-7-5-6-28(18-31)24-46-40(29-8-11-32(45)12-9-29)42(49)52-33-19-27-14-16-47(25-33)17-15-27/h5-13,18,20-22,27,33,38,40,46H,4,14-17,19,23-25H2,1-3H3.
What are the key properties of [2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-(1-azabicyclo[3.2.2]nonan-3-yloxy)-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate?
[2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-(1-azabicyclo[3.2.2]nonan-3-yloxy)-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate has a molecular weight of 763.73 g/mol, XLogP of 8.71, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloro-4-ethylphenyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[2-(1-azabicyclo[3.2.2]nonan-3-yloxy)-1-(4-fluorophenyl)-2-oxoethyl]amino]methyl]benzoate is sourced from PubChem (CID 123402304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).