[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(hydroxymethyl)anilino]methyl]benzoate

C38H40Cl2N3O7+ — CID 140642856

IUPAC[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(hydroxymethyl)anilino]methyl]benzoate
SMILESCOc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(CO)c3)cc2)cc1OC
InChIInChI=1S/C38H39Cl2N3O7/c1-47-33-11-10-28(17-35(33)48-2)34(18-30-31(39)19-41-20-32(30)40)49-37(45)27-8-6-24(7-9-27)21-43(29-5-3-4-25(16-29)23-44)38(46)50-36-22-42-14-12-26(36)13-15-42/h3-11,16-17,19-20,26,34,36,44H,12-15,18,21-23H2,1-2H3/p+1/t34-,36-/m0/s1
InChIKeyBRDHJBHIRXSMAN-GIWKVKTRSA-O
MW721.66 g/mol
LogP6.70
Rot. Bonds12

About [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(hydroxymethyl)anilino]methyl]benzoate

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(hydroxymethyl)anilino]methyl]benzoate (PubChem CID 140642856) has the molecular formula C38H40Cl2N3O7+ and a molecular weight of 721.66 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(hydroxymethyl)anilino]methyl]benzoate.

Molecular Properties

Compound Name[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(hydroxymethyl)anilino]methyl]benzoate
PubChem CID140642856
Molecular FormulaC38H40Cl2N3O7+
Molecular Weight721.66 g/mol
Exact Mass720.22
IUPAC Name[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(hydroxymethyl)anilino]methyl]benzoate
SMILESCOc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(CO)c3)cc2)cc1OC
InChIInChI=1S/C38H39Cl2N3O7/c1-47-33-11-10-28(17-35(33)48-2)34(18-30-31(39)19-41-20-32(30)40)49-37(45)27-8-6-24(7-9-27)21-43(29-5-3-4-25(16-29)23-44)38(46)50-36-22-42-14-12-26(36)13-15-42/h3-11,16-17,19-20,26,34,36,44H,12-15,18,21-23H2,1-2H3/p+1/t34-,36-/m0/s1
InChIKeyBRDHJBHIRXSMAN-GIWKVKTRSA-O
XLogP6.70
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.66
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(hydroxymethyl)anilino]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-methylanilino]methyl]benzoate
CID 140642810
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(dimethylcarbamoyl)anilino]methyl]benzoate hydroxide
CID 160658827
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-chloroanilino]methyl]benzoate
CID 90193412
[(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate
CID 134257572
[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-methylanilino]methyl]benzoate
CID 75202839
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(dimethylcarbamoyl)anilino]methyl]benzoate
CID 90193519
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-cyanoanilino]methyl]benzoate
CID 90193419
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(trifluoromethyl)anilino]methyl]benzoate
CID 90193414
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1,3-thiazol-2-yl)amino]methyl]benzoate hydroxide
CID 158844735
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,6-dihydroxyanilino]methyl]benzoate
CID 129174231
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate hydroxide
CID 162340718
[(1S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]benzoate
CID 140642779

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(hydroxymethyl)anilino]methyl]benzoate?
The IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(hydroxymethyl)anilino]methyl]benzoate (CID 140642856) is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(hydroxymethyl)anilino]methyl]benzoate.
What is the SMILES notation for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(hydroxymethyl)anilino]methyl]benzoate?
The canonical SMILES for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(hydroxymethyl)anilino]methyl]benzoate is COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(CO)c3)cc2)cc1OC.
What is the InChIKey of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(hydroxymethyl)anilino]methyl]benzoate?
The InChIKey is BRDHJBHIRXSMAN-GIWKVKTRSA-O. The full InChI is InChI=1S/C38H39Cl2N3O7/c1-47-33-11-10-28(17-35(33)48-2)34(18-30-31(39)19-41-20-32(30)40)49-37(45)27-8-6-24(7-9-27)21-43(29-5-3-4-25(16-29)23-44)38(46)50-36-22-42-14-12-26(36)13-15-42/h3-11,16-17,19-20,26,34,36,44H,12-15,18,21-23H2,1-2H3/p+1/t34-,36-/m0/s1.
What are the key properties of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(hydroxymethyl)anilino]methyl]benzoate?
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(hydroxymethyl)anilino]methyl]benzoate has a molecular weight of 721.66 g/mol, XLogP of 6.70, 12 rotatable bonds, 1 hydrogen bond donors, and 8 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] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-(hydroxymethyl)anilino]methyl]benzoate is sourced from PubChem (CID 140642856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).