[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1H-indazol-7-yl)amino]methyl]benzoate

C38H37Cl2N5O6 — CID 90193532

IUPAC[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1H-indazol-7-yl)amino]methyl]benzoate
SMILESCOc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2cccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc4cn[nH]c34)c2)cc1OC
InChIInChI=1S/C38H37Cl2N5O6/c1-48-32-10-9-25(16-34(32)49-2)33(17-28-29(39)19-41-20-30(28)40)50-37(46)26-6-3-5-23(15-26)21-45(31-8-4-7-27-18-42-43-36(27)31)38(47)51-35-22-44-13-11-24(35)12-14-44/h3-10,15-16,18-20,24,33,35H,11-14,17,21-22H2,1-2H3,(H,42,43)/t33-,35-/m0/s1
InChIKeyAGZJLHCURJKKQR-LRHLLKFHSA-N
MW730.65 g/mol
LogP7.66
Rot. Bonds11

About [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1H-indazol-7-yl)amino]methyl]benzoate

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1H-indazol-7-yl)amino]methyl]benzoate (PubChem CID 90193532) has the molecular formula C38H37Cl2N5O6 and a molecular weight of 730.65 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1H-indazol-7-yl)amino]methyl]benzoate.

Molecular Properties

Compound Name[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1H-indazol-7-yl)amino]methyl]benzoate
PubChem CID90193532
Molecular FormulaC38H37Cl2N5O6
Molecular Weight730.65 g/mol
Exact Mass729.21
IUPAC Name[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1H-indazol-7-yl)amino]methyl]benzoate
SMILESCOc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2cccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc4cn[nH]c34)c2)cc1OC
InChIInChI=1S/C38H37Cl2N5O6/c1-48-32-10-9-25(16-34(32)49-2)33(17-28-29(39)19-41-20-30(28)40)50-37(46)26-6-3-5-23(15-26)21-45(31-8-4-7-27-18-42-43-36(27)31)38(47)51-35-22-44-13-11-24(35)12-14-44/h3-10,15-16,18-20,24,33,35H,11-14,17,21-22H2,1-2H3,(H,42,43)/t33-,35-/m0/s1
InChIKeyAGZJLHCURJKKQR-LRHLLKFHSA-N
XLogP7.66
TPSA119.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.65
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1H-indazol-7-yl)amino]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-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate
CID 90193399
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-5-methylbenzoate
CID 90193435
[(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-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
[(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-difluoroanilino]methyl]benzoate
CID 134257603
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate
CID 90193434
[(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
[(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
[(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
[(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-fluoro-6-hydroxyanilino]methyl]benzoate
CID 90193561
[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]benzoate formate
CID 90188044
[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-fluoroanilino]methyl]benzoate
CID 74538662

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1H-indazol-7-yl)amino]methyl]benzoate?
The IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1H-indazol-7-yl)amino]methyl]benzoate (CID 90193532) is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1H-indazol-7-yl)amino]methyl]benzoate.
What is the SMILES notation for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1H-indazol-7-yl)amino]methyl]benzoate?
The canonical SMILES for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1H-indazol-7-yl)amino]methyl]benzoate is COc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2cccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc4cn[nH]c34)c2)cc1OC.
What is the InChIKey of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1H-indazol-7-yl)amino]methyl]benzoate?
The InChIKey is AGZJLHCURJKKQR-LRHLLKFHSA-N. The full InChI is InChI=1S/C38H37Cl2N5O6/c1-48-32-10-9-25(16-34(32)49-2)33(17-28-29(39)19-41-20-30(28)40)50-37(46)26-6-3-5-23(15-26)21-45(31-8-4-7-27-18-42-43-36(27)31)38(47)51-35-22-44-13-11-24(35)12-14-44/h3-10,15-16,18-20,24,33,35H,11-14,17,21-22H2,1-2H3,(H,42,43)/t33-,35-/m0/s1.
What are the key properties of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1H-indazol-7-yl)amino]methyl]benzoate?
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1H-indazol-7-yl)amino]methyl]benzoate has a molecular weight of 730.65 g/mol, XLogP of 7.66, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-(1H-indazol-7-yl)amino]methyl]benzoate is sourced from PubChem (CID 90193532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).