methyl 2-[6-[4-[2-[3-[4-[3-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]piperazin-1-yl]-3-pyridinyl]acetate

C39H49N9O3 — CID 159123563

About methyl 2-[6-[4-[2-[3-[4-[3-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]piperazin-1-yl]-3-pyridinyl]acetate

methyl 2-[6-[4-[2-[3-[4-[3-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]piperazin-1-yl]-3-pyridinyl]acetate (PubChem CID 159123563) has the molecular formula C39H49N9O3 and a molecular weight of 691.88 g/mol. Its IUPAC name is methyl 2-[6-[4-[2-[3-[4-[3-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]piperazin-1-yl]-3-pyridinyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[4-[2-[3-[4-[3-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]piperazin-1-yl]-3-pyridinyl]acetate
• PubChem CID: 159123563
• Molecular Formula: C39H49N9O3
• Molecular Weight: 691.88 g/mol
• Exact Mass: 691.40
• IUPAC Name: methyl 2-[6-[4-[2-[3-[4-[3-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]piperazin-1-yl]-3-pyridinyl]acetate
• SMILES: COC(=O)Cc1ccc(N2CCN(CCOCCCc3cc(N4C5CCC4CN(c4cc(-c6ccccc6C)nnc4N)C5)ccn3)CC2)nc1
• InChI: InChI=1S/C39H49N9O3/c1-28-6-3-4-8-34(28)35-24-36(39(40)44-43-35)47-26-32-10-11-33(27-47)48(32)31-13-14-41-30(23-31)7-5-20-51-21-19-45-15-17-46(18-16-45)37-12-9-29(25-42-37)22-38(49)50-2/h3-4,6,8-9,12-14,23-25,32-33H,5,7,10-11,15-22,26-27H2,1-2H3,(H2,40,44)
• InChIKey: WVTNYLZUVULMGR-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 126.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.88
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[4-[2-[3-[4-[3-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]piperazin-1-yl]-3-pyridinyl]acetate?

The IUPAC name of methyl 2-[6-[4-[2-[3-[4-[3-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]piperazin-1-yl]-3-pyridinyl]acetate (CID 159123563) is methyl 2-[6-[4-[2-[3-[4-[3-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]piperazin-1-yl]-3-pyridinyl]acetate.

What is the SMILES notation for methyl 2-[6-[4-[2-[3-[4-[3-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]piperazin-1-yl]-3-pyridinyl]acetate?

The canonical SMILES for methyl 2-[6-[4-[2-[3-[4-[3-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]piperazin-1-yl]-3-pyridinyl]acetate is COC(=O)Cc1ccc(N2CCN(CCOCCCc3cc(N4C5CCC4CN(c4cc(-c6ccccc6C)nnc4N)C5)ccn3)CC2)nc1.

What is the InChIKey of methyl 2-[6-[4-[2-[3-[4-[3-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]piperazin-1-yl]-3-pyridinyl]acetate?

The InChIKey is WVTNYLZUVULMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N9O3/c1-28-6-3-4-8-34(28)35-24-36(39(40)44-43-35)47-26-32-10-11-33(27-47)48(32)31-13-14-41-30(23-31)7-5-20-51-21-19-45-15-17-46(18-16-45)37-12-9-29(25-42-37)22-38(49)50-2/h3-4,6,8-9,12-14,23-25,32-33H,5,7,10-11,15-22,26-27H2,1-2H3,(H2,40,44).

What are the key properties of methyl 2-[6-[4-[2-[3-[4-[3-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]piperazin-1-yl]-3-pyridinyl]acetate?

methyl 2-[6-[4-[2-[3-[4-[3-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]piperazin-1-yl]-3-pyridinyl]acetate has a molecular weight of 691.88 g/mol, XLogP of 4.17, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[4-[2-[3-[4-[3-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]piperazin-1-yl]-3-pyridinyl]acetate is sourced from PubChem (CID 159123563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).