3-[5-[3-[[4-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-en-1-ol

C35H39N7O5 — CID 139531152

About 3-[5-[3-[[4-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-en-1-ol

3-[5-[3-[[4-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-en-1-ol (PubChem CID 139531152) has the molecular formula C35H39N7O5 and a molecular weight of 637.74 g/mol. Its IUPAC name is 3-[5-[3-[[4-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-en-1-ol.

Molecular Properties

• Compound Name: 3-[5-[3-[[4-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-en-1-ol
• PubChem CID: 139531152
• Molecular Formula: C35H39N7O5
• Molecular Weight: 637.74 g/mol
• Exact Mass: 637.30
• IUPAC Name: 3-[5-[3-[[4-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-en-1-ol
• SMILES: COCOc1ccccc1-c1cc(N2CC3CCC(C2)N3c2ccnc(OC3CC(Oc4ccc(C=CCO)nc4)C3)c2)c(N)nn1
• InChI: InChI=1S/C35H39N7O5/c1-44-22-45-33-7-3-2-6-30(33)31-18-32(35(36)40-39-31)41-20-25-9-10-26(21-41)42(25)24-12-13-37-34(15-24)47-29-16-28(17-29)46-27-11-8-23(38-19-27)5-4-14-43/h2-8,11-13,15,18-19,25-26,28-29,43H,9-10,14,16-17,20-22H2,1H3,(H2,36,40)
• InChIKey: ZSYGINQRMYXKMO-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 141.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.74
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[[4-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-en-1-ol?

The IUPAC name of 3-[5-[3-[[4-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-en-1-ol (CID 139531152) is 3-[5-[3-[[4-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-en-1-ol.

What is the SMILES notation for 3-[5-[3-[[4-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-en-1-ol?

The canonical SMILES for 3-[5-[3-[[4-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-en-1-ol is COCOc1ccccc1-c1cc(N2CC3CCC(C2)N3c2ccnc(OC3CC(Oc4ccc(C=CCO)nc4)C3)c2)c(N)nn1.

What is the InChIKey of 3-[5-[3-[[4-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-en-1-ol?

The InChIKey is ZSYGINQRMYXKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N7O5/c1-44-22-45-33-7-3-2-6-30(33)31-18-32(35(36)40-39-31)41-20-25-9-10-26(21-41)42(25)24-12-13-37-34(15-24)47-29-16-28(17-29)46-27-11-8-23(38-19-27)5-4-14-43/h2-8,11-13,15,18-19,25-26,28-29,43H,9-10,14,16-17,20-22H2,1H3,(H2,36,40).

What are the key properties of 3-[5-[3-[[4-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-en-1-ol?

3-[5-[3-[[4-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-en-1-ol has a molecular weight of 637.74 g/mol, XLogP of 4.35, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[[4-[3-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-en-1-ol is sourced from PubChem (CID 139531152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).