ethyl 3-[3-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propanoate

C36H44Cl2N6O4 — CID 146241530

About ethyl 3-[3-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propanoate

ethyl 3-[3-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propanoate (PubChem CID 146241530) has the molecular formula C36H44Cl2N6O4 and a molecular weight of 695.69 g/mol. Its IUPAC name is ethyl 3-[3-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propanoate
• PubChem CID: 146241530
• Molecular Formula: C36H44Cl2N6O4
• Molecular Weight: 695.69 g/mol
• Exact Mass: 694.28
• IUPAC Name: ethyl 3-[3-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propanoate
• SMILES: CCOC(=O)CCN1C2CCC1CN(c1ccc(Oc3cc(CN4CCC(CNC(C)=O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn1)C2
• InChI: InChI=1S/C36H44Cl2N6O4/c1-3-47-36(46)10-13-44-30-4-5-31(44)23-43(22-30)34-7-6-32(20-40-34)48-35-15-26(14-33(41-35)27-16-28(37)18-29(38)17-27)21-42-11-8-25(9-12-42)19-39-24(2)45/h6-7,14-18,20,25,30-31H,3-5,8-13,19,21-23H2,1-2H3,(H,39,45)
• InChIKey: HQIWBAIIYQBUFE-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.69
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propanoate?

The IUPAC name of ethyl 3-[3-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propanoate (CID 146241530) is ethyl 3-[3-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propanoate.

What is the SMILES notation for ethyl 3-[3-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propanoate?

The canonical SMILES for ethyl 3-[3-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propanoate is CCOC(=O)CCN1C2CCC1CN(c1ccc(Oc3cc(CN4CCC(CNC(C)=O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn1)C2.

What is the InChIKey of ethyl 3-[3-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propanoate?

The InChIKey is HQIWBAIIYQBUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44Cl2N6O4/c1-3-47-36(46)10-13-44-30-4-5-31(44)23-43(22-30)34-7-6-32(20-40-34)48-35-15-26(14-33(41-35)27-16-28(37)18-29(38)17-27)21-42-11-8-25(9-12-42)19-39-24(2)45/h6-7,14-18,20,25,30-31H,3-5,8-13,19,21-23H2,1-2H3,(H,39,45).

What are the key properties of ethyl 3-[3-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propanoate?

ethyl 3-[3-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propanoate has a molecular weight of 695.69 g/mol, XLogP of 6.20, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propanoate is sourced from PubChem (CID 146241530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).