[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl-(5-fluoro-3-pyridinyl)amino]methyl]benzoate

C36H33Cl2FN4O6 — CID 144638596

About [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl-(5-fluoro-3-pyridinyl)amino]methyl]benzoate

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl-(5-fluoro-3-pyridinyl)amino]methyl]benzoate (PubChem CID 144638596) has the molecular formula C36H33Cl2FN4O6 and a molecular weight of 707.59 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl-(5-fluoro-3-pyridinyl)amino]methyl]benzoate.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl-(5-fluoro-3-pyridinyl)amino]methyl]benzoate
• PubChem CID: 144638596
• Molecular Formula: C36H33Cl2FN4O6
• Molecular Weight: 707.59 g/mol
• Exact Mass: 706.18
• IUPAC Name: [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl-(5-fluoro-3-pyridinyl)amino]methyl]benzoate
• SMILES: COc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@]34CN5CCC3C4C5)c3cncc(F)c3)cc2)cc1OC
• InChI: InChI=1S/C36H33Cl2FN4O6/c1-46-31-8-7-23(11-33(31)47-2)32(13-26-29(37)16-41-17-30(26)38)48-34(44)22-5-3-21(4-6-22)18-43(25-12-24(39)14-40-15-25)35(45)49-36-20-42-10-9-27(36)28(36)19-42/h3-8,11-12,14-17,27-28,32H,9-10,13,18-20H2,1-2H3/t27?,28?,32-,36+/m0/s1
• InChIKey: MFOBZHMCCJBYTD-SMHSVXOXSA-N
• XLogP: 6.93
• TPSA: 103.32 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.59
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl-(5-fluoro-3-pyridinyl)amino]methyl]benzoate?

The IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl-(5-fluoro-3-pyridinyl)amino]methyl]benzoate (CID 144638596) is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl-(5-fluoro-3-pyridinyl)amino]methyl]benzoate.

What is the SMILES notation for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl-(5-fluoro-3-pyridinyl)amino]methyl]benzoate?

The canonical SMILES for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl-(5-fluoro-3-pyridinyl)amino]methyl]benzoate is COc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@]34CN5CCC3C4C5)c3cncc(F)c3)cc2)cc1OC.

What is the InChIKey of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl-(5-fluoro-3-pyridinyl)amino]methyl]benzoate?

The InChIKey is MFOBZHMCCJBYTD-SMHSVXOXSA-N. The full InChI is InChI=1S/C36H33Cl2FN4O6/c1-46-31-8-7-23(11-33(31)47-2)32(13-26-29(37)16-41-17-30(26)38)48-34(44)22-5-3-21(4-6-22)18-43(25-12-24(39)14-40-15-25)35(45)49-36-20-42-10-9-27(36)28(36)19-42/h3-8,11-12,14-17,27-28,32H,9-10,13,18-20H2,1-2H3/t27?,28?,32-,36+/m0/s1.

What are the key properties of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl-(5-fluoro-3-pyridinyl)amino]methyl]benzoate?

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl-(5-fluoro-3-pyridinyl)amino]methyl]benzoate has a molecular weight of 707.59 g/mol, XLogP of 6.93, 11 rotatable bonds, 0 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] 4-[[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl-(5-fluoro-3-pyridinyl)amino]methyl]benzoate is sourced from PubChem (CID 144638596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).