[(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

C39H40Cl2N4O7 — CID 90192590

About [(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

[(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 (PubChem CID 90192590) has the molecular formula C39H40Cl2N4O7 and a molecular weight of 747.68 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 90192590
• Molecular Formula: C39H40Cl2N4O7
• Molecular Weight: 747.68 g/mol
• Exact Mass: 746.23
• IUPAC Name: [(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
• SMILES: COc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)CNC(=O)c2cccc(NC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1OC
• InChI: 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)/t33-,35-,37?/m0/s1
• InChIKey: GOZQXERFZGOOKR-KUILHKDWSA-N
• XLogP: 6.45
• TPSA: 128.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.68
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-dichloro-4-pyridinyl)-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-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoyl]anilino]-2-phenylacetate (CID 90192590) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is COc1ccc([C@H](Cc2c(Cl)cncc2Cl)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-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoyl]anilino]-2-phenylacetate?

The InChIKey is GOZQXERFZGOOKR-KUILHKDWSA-N. 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)/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-dichloro-4-pyridinyl)-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-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoyl]anilino]-2-phenylacetate has a molecular weight of 747.68 g/mol, XLogP of 6.45, 14 rotatable bonds, 2 hydrogen bond donors, and 10 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-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoyl]anilino]-2-phenylacetate is sourced from PubChem (CID 90192590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).