ethyl 3-[4-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]propanoate;dihydrochloride

C30H45Cl2N3O4 — CID 67373658

IUPACethyl 3-[4-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]propanoate;dihydrochloride
SMILESCCCCc1nnc(OC2CCN(CCC(=O)OCC)CC2)cc1-c1ccc(OC2CCCCC2)cc1.Cl.Cl
InChIInChI=1S/C30H43N3O4.2ClH/c1-3-5-11-28-27(23-12-14-25(15-13-23)36-24-9-7-6-8-10-24)22-29(32-31-28)37-26-16-19-33(20-17-26)21-18-30(34)35-4-2;;/h12-15,22,24,26H,3-11,16-21H2,1-2H3;2*1H
InChIKeyNQVDRZWBIZCUGH-UHFFFAOYSA-N
MW582.61 g/mol
LogP6.84
Rot. Bonds12

About ethyl 3-[4-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]propanoate;dihydrochloride

ethyl 3-[4-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]propanoate;dihydrochloride (PubChem CID 67373658) has the molecular formula C30H45Cl2N3O4 and a molecular weight of 582.61 g/mol. Its IUPAC name is ethyl 3-[4-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]propanoate;dihydrochloride.

Molecular Properties

Compound Nameethyl 3-[4-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]propanoate;dihydrochloride
PubChem CID67373658
Molecular FormulaC30H45Cl2N3O4
Molecular Weight582.61 g/mol
Exact Mass581.28
IUPAC Nameethyl 3-[4-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]propanoate;dihydrochloride
SMILESCCCCc1nnc(OC2CCN(CCC(=O)OCC)CC2)cc1-c1ccc(OC2CCCCC2)cc1.Cl.Cl
InChIInChI=1S/C30H43N3O4.2ClH/c1-3-5-11-28-27(23-12-14-25(15-13-23)36-24-9-7-6-8-10-24)22-29(32-31-28)37-26-16-19-33(20-17-26)21-18-30(34)35-4-2;;/h12-15,22,24,26H,3-11,16-21H2,1-2H3;2*1H
InChIKeyNQVDRZWBIZCUGH-UHFFFAOYSA-N
XLogP6.84
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.61
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[4-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]propanoate;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3R)-1-methylpyrrolidin-3-yl]oxypyridazine;dihydrochloride
CID 67373246
(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
4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-1-methylpiperidin-3-ol;dihydrochloride
CID 67374764
3-butyl-4-(4-cyclohexyloxyphenyl)-6-[2-[(2S)-1-methylpiperidin-2-yl]ethoxy]pyridazine
CID 58438368
6-butyl-5-(4-cyclohexyloxyphenyl)-N-methyl-N-(1-methylpiperidin-4-yl)pyridazine-3-carboxamide
CID 58438360
(3S,4R)-3-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]piperidin-4-ol
CID 86657806
6-butyl-5-(4-cyclohexyloxyphenyl)-N-[(4-methoxy-1-methylpiperidin-4-yl)methyl]pyridazine-3-carboxamide;dihydrochloride
CID 67374483
6-butyl-5-(4-cyclohexyloxyphenyl)-N-[(4-hydroxy-1-methylpiperidin-3-yl)methyl]pyridazine-3-carboxamide
CID 58438430
6-butyl-5-(4-cyclohexyloxyphenyl)-N-(3,3-difluoro-1-methylpiperidin-4-yl)pyridazine-3-carboxamide;dihydrochloride
CID 67372759
1-[5-(3-butyl-6-piperidin-4-yloxypyridazin-4-yl)-2-cyclohexyloxyphenyl]ethanone;dihydrochloride
CID 67387518
bis(3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine);dihydrochloride
CID 173066713
3-butyl-4-(4-cyclohexyloxyphenyl)-6-[[(3R,4S)-3-methoxypiperidin-4-yl]methoxy]pyridazine
CID 67375121

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]propanoate;dihydrochloride?
The IUPAC name of ethyl 3-[4-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]propanoate;dihydrochloride (CID 67373658) is ethyl 3-[4-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]propanoate;dihydrochloride.
What is the SMILES notation for ethyl 3-[4-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]propanoate;dihydrochloride?
The canonical SMILES for ethyl 3-[4-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]propanoate;dihydrochloride is CCCCc1nnc(OC2CCN(CCC(=O)OCC)CC2)cc1-c1ccc(OC2CCCCC2)cc1.Cl.Cl.
What is the InChIKey of ethyl 3-[4-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]propanoate;dihydrochloride?
The InChIKey is NQVDRZWBIZCUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O4.2ClH/c1-3-5-11-28-27(23-12-14-25(15-13-23)36-24-9-7-6-8-10-24)22-29(32-31-28)37-26-16-19-33(20-17-26)21-18-30(34)35-4-2;;/h12-15,22,24,26H,3-11,16-21H2,1-2H3;2*1H.
What are the key properties of ethyl 3-[4-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]propanoate;dihydrochloride?
ethyl 3-[4-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]propanoate;dihydrochloride has a molecular weight of 582.61 g/mol, XLogP of 6.84, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]propanoate;dihydrochloride is sourced from PubChem (CID 67373658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).