4-[8-[2-[3-[(6-iodo-3-pyridinyl)oxy]cyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine

C32H34IN7O4 — CID 139530833

About 4-[8-[2-[3-[(6-iodo-3-pyridinyl)oxy]cyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine

4-[8-[2-[3-[(6-iodo-3-pyridinyl)oxy]cyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine (PubChem CID 139530833) has the molecular formula C32H34IN7O4 and a molecular weight of 707.57 g/mol. Its IUPAC name is 4-[8-[2-[3-[(6-iodo-3-pyridinyl)oxy]cyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine.

Molecular Properties

• Compound Name: 4-[8-[2-[3-[(6-iodo-3-pyridinyl)oxy]cyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine
• PubChem CID: 139530833
• Molecular Formula: C32H34IN7O4
• Molecular Weight: 707.57 g/mol
• Exact Mass: 707.17
• IUPAC Name: 4-[8-[2-[3-[(6-iodo-3-pyridinyl)oxy]cyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine
• SMILES: COCOc1ccccc1-c1cc(N2CC3CCC(C2)N3c2ccnc(OC3CC(Oc4ccc(I)nc4)C3)c2)c(N)nn1
• InChI: InChI=1S/C32H34IN7O4/c1-41-19-42-29-5-3-2-4-26(29)27-15-28(32(34)38-37-27)39-17-21-6-7-22(18-39)40(21)20-10-11-35-31(12-20)44-25-13-24(14-25)43-23-8-9-30(33)36-16-23/h2-5,8-12,15-16,21-22,24-25H,6-7,13-14,17-19H2,1H3,(H2,34,38)
• InChIKey: UUPWLKYBEKDELQ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 120.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.57
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-[2-[3-[(6-iodo-3-pyridinyl)oxy]cyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine?

The IUPAC name of 4-[8-[2-[3-[(6-iodo-3-pyridinyl)oxy]cyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine (CID 139530833) is 4-[8-[2-[3-[(6-iodo-3-pyridinyl)oxy]cyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine.

What is the SMILES notation for 4-[8-[2-[3-[(6-iodo-3-pyridinyl)oxy]cyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine?

The canonical SMILES for 4-[8-[2-[3-[(6-iodo-3-pyridinyl)oxy]cyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine is COCOc1ccccc1-c1cc(N2CC3CCC(C2)N3c2ccnc(OC3CC(Oc4ccc(I)nc4)C3)c2)c(N)nn1.

What is the InChIKey of 4-[8-[2-[3-[(6-iodo-3-pyridinyl)oxy]cyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine?

The InChIKey is UUPWLKYBEKDELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34IN7O4/c1-41-19-42-29-5-3-2-4-26(29)27-15-28(32(34)38-37-27)39-17-21-6-7-22(18-39)40(21)20-10-11-35-31(12-20)44-25-13-24(14-25)43-23-8-9-30(33)36-16-23/h2-5,8-12,15-16,21-22,24-25H,6-7,13-14,17-19H2,1H3,(H2,34,38).

What are the key properties of 4-[8-[2-[3-[(6-iodo-3-pyridinyl)oxy]cyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine?

4-[8-[2-[3-[(6-iodo-3-pyridinyl)oxy]cyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine has a molecular weight of 707.57 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[2-[3-[(6-iodo-3-pyridinyl)oxy]cyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine is sourced from PubChem (CID 139530833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).