[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate

C40H41Cl2N3O6 — CID 118565608

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate
SMILESCOc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CNC3(C(=O)O[C@H]4CN5CCC4CC5)CCc4ccccc43)cc2)cc1OC
InChIInChI=1S/C40H41Cl2N3O6/c1-48-34-12-11-29(19-36(34)49-2)35(20-30-32(41)22-43-23-33(30)42)50-38(46)28-9-7-25(8-10-28)21-44-40(16-13-26-5-3-4-6-31(26)40)39(47)51-37-24-45-17-14-27(37)15-18-45/h3-12,19,22-23,27,35,37,44H,13-18,20-21,24H2,1-2H3/t35-,37-,40?/m0/s1
InChIKeyZPULSKFIYKSDTG-XFDMCZFUSA-N
MW730.69 g/mol
LogP7.12
Rot. Bonds12

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate (PubChem CID 118565608) has the molecular formula C40H41Cl2N3O6 and a molecular weight of 730.69 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate
PubChem CID118565608
Molecular FormulaC40H41Cl2N3O6
Molecular Weight730.69 g/mol
Exact Mass729.24
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate
SMILESCOc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CNC3(C(=O)O[C@H]4CN5CCC4CC5)CCc4ccccc43)cc2)cc1OC
InChIInChI=1S/C40H41Cl2N3O6/c1-48-34-12-11-29(19-36(34)49-2)35(20-30-32(41)22-43-23-33(30)42)50-38(46)28-9-7-25(8-10-28)21-44-40(16-13-26-5-3-4-6-31(26)40)39(47)51-37-24-45-17-14-27(37)15-18-45/h3-12,19,22-23,27,35,37,44H,13-18,20-21,24H2,1-2H3/t35-,37-,40?/m0/s1
InChIKeyZPULSKFIYKSDTG-XFDMCZFUSA-N
XLogP7.12
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.69
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate with MolForge

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate
CID 118557806
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3,6,7-tetrahydroindene-1-carboxylate hydroxide
CID 161018109
[(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate
CID 90186580
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]ethyl]benzoate
CID 90192545
[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
[2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
CID 118137139
[(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
[(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
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]amino]benzoate
CID 90192472

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate (CID 118565608) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate is COc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CNC3(C(=O)O[C@H]4CN5CCC4CC5)CCc4ccccc43)cc2)cc1OC.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate?
The InChIKey is ZPULSKFIYKSDTG-XFDMCZFUSA-N. The full InChI is InChI=1S/C40H41Cl2N3O6/c1-48-34-12-11-29(19-36(34)49-2)35(20-30-32(41)22-43-23-33(30)42)50-38(46)28-9-7-25(8-10-28)21-44-40(16-13-26-5-3-4-6-31(26)40)39(47)51-37-24-45-17-14-27(37)15-18-45/h3-12,19,22-23,27,35,37,44H,13-18,20-21,24H2,1-2H3/t35-,37-,40?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate has a molecular weight of 730.69 g/mol, XLogP of 7.12, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3-dihydroindene-1-carboxylate is sourced from PubChem (CID 118565608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).