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

C38H34Cl2N4O7 — CID 144971192

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

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-3-cyano-5-hydroxyanilino]methyl]benzoate (PubChem CID 144971192) has the molecular formula C38H34Cl2N4O7 and a molecular weight of 729.62 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-3-cyano-5-hydroxyanilino]methyl]benzoate.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-3-cyano-5-hydroxyanilino]methyl]benzoate
• PubChem CID: 144971192
• Molecular Formula: C38H34Cl2N4O7
• Molecular Weight: 729.62 g/mol
• Exact Mass: 728.18
• IUPAC Name: [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-3-cyano-5-hydroxyanilino]methyl]benzoate
• SMILES: COc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@]34CN5CCC3C4C5)c3cc(O)cc(C#N)c3)cc2)cc1OC
• InChI: InChI=1S/C38H34Cl2N4O7/c1-48-33-8-7-25(13-35(33)49-2)34(15-28-31(39)17-42-18-32(28)40)50-36(46)24-5-3-22(4-6-24)19-44(26-11-23(16-41)12-27(45)14-26)37(47)51-38-21-43-10-9-29(38)30(38)20-43/h3-8,11-14,17-18,29-30,34,45H,9-10,15,19-21H2,1-2H3/t29?,30?,34-,38+/m0/s1
• InChIKey: HTUOHIPZRLXYGA-JDGYAJDKSA-N
• XLogP: 6.97
• TPSA: 134.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.62
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-3-cyano-5-hydroxyanilino]methyl]benzoate (CID 144971192) is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-3-cyano-5-hydroxyanilino]methyl]benzoate.

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

The canonical SMILES for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-3-cyano-5-hydroxyanilino]methyl]benzoate is COc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@]34CN5CCC3C4C5)c3cc(O)cc(C#N)c3)cc2)cc1OC.

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

The InChIKey is HTUOHIPZRLXYGA-JDGYAJDKSA-N. The full InChI is InChI=1S/C38H34Cl2N4O7/c1-48-33-8-7-25(13-35(33)49-2)34(15-28-31(39)17-42-18-32(28)40)50-36(46)24-5-3-22(4-6-24)19-44(26-11-23(16-41)12-27(45)14-26)37(47)51-38-21-43-10-9-29(38)30(38)20-43/h3-8,11-14,17-18,29-30,34,45H,9-10,15,19-21H2,1-2H3/t29?,30?,34-,38+/m0/s1.

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

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-3-cyano-5-hydroxyanilino]methyl]benzoate has a molecular weight of 729.62 g/mol, XLogP of 6.97, 11 rotatable bonds, 1 hydrogen bond donors, and 10 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-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-3-cyano-5-hydroxyanilino]methyl]benzoate is sourced from PubChem (CID 144971192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).