2-[6-[4-[2-[3-[4-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]piperazin-1-yl]-3-pyridinyl]acetic acid

C39H49N9O5 — CID 139531136

About 2-[6-[4-[2-[3-[4-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]piperazin-1-yl]-3-pyridinyl]acetic acid

2-[6-[4-[2-[3-[4-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]piperazin-1-yl]-3-pyridinyl]acetic acid (PubChem CID 139531136) has the molecular formula C39H49N9O5 and a molecular weight of 723.88 g/mol. Its IUPAC name is 2-[6-[4-[2-[3-[4-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]piperazin-1-yl]-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[4-[2-[3-[4-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]piperazin-1-yl]-3-pyridinyl]acetic acid
• PubChem CID: 139531136
• Molecular Formula: C39H49N9O5
• Molecular Weight: 723.88 g/mol
• Exact Mass: 723.39
• IUPAC Name: 2-[6-[4-[2-[3-[4-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]piperazin-1-yl]-3-pyridinyl]acetic acid
• SMILES: COCOc1ccccc1-c1cc(N2CC3CCC(C2)N3c2ccnc(CCCOCCN3CCN(c4ccc(CC(=O)O)cn4)CC3)c2)c(N)nn1
• InChI: InChI=1S/C39H49N9O5/c1-51-27-53-36-7-3-2-6-33(36)34-23-35(39(40)44-43-34)47-25-31-9-10-32(26-47)48(31)30-12-13-41-29(22-30)5-4-19-52-20-18-45-14-16-46(17-15-45)37-11-8-28(24-42-37)21-38(49)50/h2-3,6-8,11-13,22-24,31-32H,4-5,9-10,14-21,25-27H2,1H3,(H2,40,44)(H,49,50)
• InChIKey: QRVFDWSUADXHCX-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 155.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.88
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[6-[4-[2-[3-[4-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]piperazin-1-yl]-3-pyridinyl]acetic acid (CID 139531136) is 2-[6-[4-[2-[3-[4-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]piperazin-1-yl]-3-pyridinyl]acetic acid.

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

The canonical SMILES for 2-[6-[4-[2-[3-[4-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]piperazin-1-yl]-3-pyridinyl]acetic acid is COCOc1ccccc1-c1cc(N2CC3CCC(C2)N3c2ccnc(CCCOCCN3CCN(c4ccc(CC(=O)O)cn4)CC3)c2)c(N)nn1.

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

The InChIKey is QRVFDWSUADXHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N9O5/c1-51-27-53-36-7-3-2-6-33(36)34-23-35(39(40)44-43-34)47-25-31-9-10-32(26-47)48(31)30-12-13-41-29(22-30)5-4-19-52-20-18-45-14-16-46(17-15-45)37-11-8-28(24-42-37)21-38(49)50/h2-3,6-8,11-13,22-24,31-32H,4-5,9-10,14-21,25-27H2,1H3,(H2,40,44)(H,49,50).

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

2-[6-[4-[2-[3-[4-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]piperazin-1-yl]-3-pyridinyl]acetic acid has a molecular weight of 723.88 g/mol, XLogP of 3.75, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[2-[3-[4-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethyl]piperazin-1-yl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 139531136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).