[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[2-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoyl]anilino]-2-phenylacetate

C39H41Cl2N4O7+ — CID 140643059

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[2-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoyl]anilino]-2-phenylacetate
SMILESCOc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)CNC(=O)c2cccc(NC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1OC
InChIInChI=1S/C39H40Cl2N4O7/c1-49-32-12-11-26(18-34(32)50-2)33(19-29-30(40)20-42-21-31(29)41)51-36(46)22-43-38(47)27-9-6-10-28(17-27)44-37(25-7-4-3-5-8-25)39(48)52-35-23-45-15-13-24(35)14-16-45/h3-12,17-18,20-21,24,33,35,37,44H,13-16,19,22-23H2,1-2H3,(H,43,47)/p+1/t33-,35-,37?/m0/s1
InChIKeyGOZQXERFZGOOKR-KUILHKDWSA-O
MW748.68 g/mol
LogP5.87
Rot. Bonds14

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[2-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoyl]anilino]-2-phenylacetate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[2-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoyl]anilino]-2-phenylacetate (PubChem CID 140643059) has the molecular formula C39H41Cl2N4O7+ and a molecular weight of 748.68 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[2-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoyl]anilino]-2-phenylacetate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[2-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoyl]anilino]-2-phenylacetate
PubChem CID140643059
Molecular FormulaC39H41Cl2N4O7+
Molecular Weight748.68 g/mol
Exact Mass747.23
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[2-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoyl]anilino]-2-phenylacetate
SMILESCOc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)CNC(=O)c2cccc(NC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1OC
InChIInChI=1S/C39H40Cl2N4O7/c1-49-32-12-11-26(18-34(32)50-2)33(19-29-30(40)20-42-21-31(29)41)51-36(46)22-43-38(47)27-9-6-10-28(17-27)44-37(25-7-4-3-5-8-25)39(48)52-35-23-45-15-13-24(35)14-16-45/h3-12,17-18,20-21,24,33,35,37,44H,13-16,19,22-23H2,1-2H3,(H,43,47)/p+1/t33-,35-,37?/m0/s1
InChIKeyGOZQXERFZGOOKR-KUILHKDWSA-O
XLogP5.87
TPSA129.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.68
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[2-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoyl]anilino]-2-phenylacetate with MolForge

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[2-[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoyl]anilino]-2-phenylacetate
CID 90192590
[(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
[(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
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate;2,2,2-trifluoroacetic acid
CID 90187171
[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate
CID 134280086
[(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)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]amino]benzoate hydroxide
CID 158534108
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-5-carbamoylbenzoate hydroxide
CID 161483883
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-(2-fluorophenyl)acetate
CID 140787463
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoylamino]-2-(2-fluorophenyl)acetate
CID 90186581
[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]amino]benzoate
CID 74767160
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[2-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoyl]anilino]-2-phenylacetate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[2-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoyl]anilino]-2-phenylacetate (CID 140643059) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[2-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoyl]anilino]-2-phenylacetate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[2-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoyl]anilino]-2-phenylacetate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[2-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoyl]anilino]-2-phenylacetate is COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)CNC(=O)c2cccc(NC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1OC.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[2-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoyl]anilino]-2-phenylacetate?
The InChIKey is GOZQXERFZGOOKR-KUILHKDWSA-O. The full InChI is InChI=1S/C39H40Cl2N4O7/c1-49-32-12-11-26(18-34(32)50-2)33(19-29-30(40)20-42-21-31(29)41)51-36(46)22-43-38(47)27-9-6-10-28(17-27)44-37(25-7-4-3-5-8-25)39(48)52-35-23-45-15-13-24(35)14-16-45/h3-12,17-18,20-21,24,33,35,37,44H,13-16,19,22-23H2,1-2H3,(H,43,47)/p+1/t33-,35-,37?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[2-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoyl]anilino]-2-phenylacetate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[2-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoyl]anilino]-2-phenylacetate has a molecular weight of 748.68 g/mol, XLogP of 5.87, 14 rotatable bonds, 2 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] 2-[3-[[2-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoyl]anilino]-2-phenylacetate is sourced from PubChem (CID 140643059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).