(3S,6R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-ol;dihydrochloride

C28H41Cl2N3O3 — CID 67387313

About (3S,6R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-ol;dihydrochloride

(3S,6R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-ol;dihydrochloride (PubChem CID 67387313) has the molecular formula C28H41Cl2N3O3 and a molecular weight of 538.56 g/mol. Its IUPAC name is (3S,6R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-ol;dihydrochloride.

Molecular Properties

• Compound Name: (3S,6R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-ol;dihydrochloride
• PubChem CID: 67387313
• Molecular Formula: C28H41Cl2N3O3
• Molecular Weight: 538.56 g/mol
• Exact Mass: 537.25
• IUPAC Name: (3S,6R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-ol;dihydrochloride
• SMILES: CCCCc1nnc(O[C@H]2CC3C[C@@H](O)C(C2)N3C)cc1-c1ccc(OC2CCCCC2)cc1.Cl.Cl
• InChI: InChI=1S/C28H39N3O3.2ClH/c1-3-4-10-25-24(19-11-13-22(14-12-19)33-21-8-6-5-7-9-21)18-28(30-29-25)34-23-15-20-16-27(32)26(17-23)31(20)2;;/h11-14,18,20-21,23,26-27,32H,3-10,15-17H2,1-2H3;2*1H/t20?,23-,26?,27+;;/m0../s1
• InChIKey: ICPXTDLVAUGDMH-CIVGIHOVSA-N
• XLogP: 6.02
• TPSA: 67.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-ol;dihydrochloride?

The IUPAC name of (3S,6R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-ol;dihydrochloride (CID 67387313) is (3S,6R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-ol;dihydrochloride.

What is the SMILES notation for (3S,6R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-ol;dihydrochloride?

The canonical SMILES for (3S,6R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-ol;dihydrochloride is CCCCc1nnc(O[C@H]2CC3C[C@@H](O)C(C2)N3C)cc1-c1ccc(OC2CCCCC2)cc1.Cl.Cl.

What is the InChIKey of (3S,6R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-ol;dihydrochloride?

The InChIKey is ICPXTDLVAUGDMH-CIVGIHOVSA-N. The full InChI is InChI=1S/C28H39N3O3.2ClH/c1-3-4-10-25-24(19-11-13-22(14-12-19)33-21-8-6-5-7-9-21)18-28(30-29-25)34-23-15-20-16-27(32)26(17-23)31(20)2;;/h11-14,18,20-21,23,26-27,32H,3-10,15-17H2,1-2H3;2*1H/t20?,23-,26?,27+;;/m0../s1.

What are the key properties of (3S,6R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-ol;dihydrochloride?

(3S,6R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-ol;dihydrochloride has a molecular weight of 538.56 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-ol;dihydrochloride is sourced from PubChem (CID 67387313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).