4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-1-methylpiperidin-3-ol;dihydrochloride

C27H41Cl2N3O3 — CID 67374764

IUPAC4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-1-methylpiperidin-3-ol;dihydrochloride
SMILESCCCCc1nnc(OCC2CCN(C)CC2O)cc1-c1ccc(OC2CCCCC2)cc1.Cl.Cl
InChIInChI=1S/C27H39N3O3.2ClH/c1-3-4-10-25-24(20-11-13-23(14-12-20)33-22-8-6-5-7-9-22)17-27(29-28-25)32-19-21-15-16-30(2)18-26(21)31;;/h11-14,17,21-22,26,31H,3-10,15-16,18-19H2,1-2H3;2*1H
InChIKeyLZIIRQJHPOXFJW-UHFFFAOYSA-N
MW526.55 g/mol
LogP5.73
Rot. Bonds9

About 4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-1-methylpiperidin-3-ol;dihydrochloride

4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-1-methylpiperidin-3-ol;dihydrochloride (PubChem CID 67374764) has the molecular formula C27H41Cl2N3O3 and a molecular weight of 526.55 g/mol. Its IUPAC name is 4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-1-methylpiperidin-3-ol;dihydrochloride.

Molecular Properties

Compound Name4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-1-methylpiperidin-3-ol;dihydrochloride
PubChem CID67374764
Molecular FormulaC27H41Cl2N3O3
Molecular Weight526.55 g/mol
Exact Mass525.25
IUPAC Name4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-1-methylpiperidin-3-ol;dihydrochloride
SMILESCCCCc1nnc(OCC2CCN(C)CC2O)cc1-c1ccc(OC2CCCCC2)cc1.Cl.Cl
InChIInChI=1S/C27H39N3O3.2ClH/c1-3-4-10-25-24(20-11-13-23(14-12-20)33-22-8-6-5-7-9-22)17-27(29-28-25)32-19-21-15-16-30(2)18-26(21)31;;/h11-14,17,21-22,26,31H,3-10,15-16,18-19H2,1-2H3;2*1H
InChIKeyLZIIRQJHPOXFJW-UHFFFAOYSA-N
XLogP5.73
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-1-methylpiperidin-3-ol;dihydrochloride with MolForge

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Related Compounds

3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3R)-1-methylpyrrolidin-3-yl]oxypyridazine;dihydrochloride
CID 67373246
(3S,4R)-3-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]piperidin-4-ol
CID 86657806
3-butyl-4-(4-cyclohexyloxyphenyl)-6-[[(3R,4S)-3-methoxypiperidin-4-yl]methoxy]pyridazine
CID 67375121
3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3-methoxypiperidin-4-yl)methoxy]pyridazine
CID 67375119
6-butyl-5-(4-cyclohexyloxyphenyl)-N-[(4-hydroxy-1-methylpiperidin-3-yl)methyl]pyridazine-3-carboxamide
CID 58438430
(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
3-butyl-4-(4-cyclohexyloxyphenyl)-6-[2-[(2S)-1-methylpiperidin-2-yl]ethoxy]pyridazine
CID 58438368
tert-butyl (3S,4R)-4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-3-(methoxymethoxy)piperidine-1-carboxylate
CID 86657787
ethyl 3-[4-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]propanoate;dihydrochloride
CID 67373658
6-butyl-5-(4-cyclohexyloxyphenyl)-N-methyl-N-(1-methylpiperidin-4-yl)pyridazine-3-carboxamide
CID 58438360
bis(3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine);dihydrochloride
CID 173066713
3-butyl-6-(1-methylpiperidin-4-yl)oxy-4-(4-phenylmethoxyphenyl)pyridazine;dihydrochloride
CID 67379020

Frequently Asked Questions

What is the IUPAC name of 4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-1-methylpiperidin-3-ol;dihydrochloride?
The IUPAC name of 4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-1-methylpiperidin-3-ol;dihydrochloride (CID 67374764) is 4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-1-methylpiperidin-3-ol;dihydrochloride.
What is the SMILES notation for 4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-1-methylpiperidin-3-ol;dihydrochloride?
The canonical SMILES for 4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-1-methylpiperidin-3-ol;dihydrochloride is CCCCc1nnc(OCC2CCN(C)CC2O)cc1-c1ccc(OC2CCCCC2)cc1.Cl.Cl.
What is the InChIKey of 4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-1-methylpiperidin-3-ol;dihydrochloride?
The InChIKey is LZIIRQJHPOXFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3.2ClH/c1-3-4-10-25-24(20-11-13-23(14-12-20)33-22-8-6-5-7-9-22)17-27(29-28-25)32-19-21-15-16-30(2)18-26(21)31;;/h11-14,17,21-22,26,31H,3-10,15-16,18-19H2,1-2H3;2*1H.
What are the key properties of 4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-1-methylpiperidin-3-ol;dihydrochloride?
4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-1-methylpiperidin-3-ol;dihydrochloride has a molecular weight of 526.55 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-1-methylpiperidin-3-ol;dihydrochloride is sourced from PubChem (CID 67374764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).