3-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile

C22H28N4O3 — CID 133362603

IUPAC3-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(N2CCC(O)(c3cc(OC)cc(OC)c3)CC2)c(C#N)c1CC
InChIInChI=1S/C22H28N4O3/c1-5-18-19(14-23)21(25-24-20(18)6-2)26-9-7-22(27,8-10-26)15-11-16(28-3)13-17(12-15)29-4/h11-13,27H,5-10H2,1-4H3
InChIKeyZANAYNYQLXVPKU-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.98
Rot. Bonds6

About 3-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile

3-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile (PubChem CID 133362603) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile
PubChem CID133362603
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(N2CCC(O)(c3cc(OC)cc(OC)c3)CC2)c(C#N)c1CC
InChIInChI=1S/C22H28N4O3/c1-5-18-19(14-23)21(25-24-20(18)6-2)26-9-7-22(27,8-10-26)15-11-16(28-3)13-17(12-15)29-4/h11-13,27H,5-10H2,1-4H3
InChIKeyZANAYNYQLXVPKU-UHFFFAOYSA-N
XLogP2.98
TPSA91.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3,4-dihydroxypyrrolidin-1-yl)-5,6-diethylpyridazine-4-carbonitrile
CID 106669370
5,6-diethyl-3-(3-hydroxy-3-methylpiperidin-1-yl)pyridazine-4-carbonitrile
CID 115871295
5,6-diethyl-3-[4-(3-hydroxyphenyl)piperazin-1-yl]pyridazine-4-carbonitrile
CID 133373187
5,6-diethyl-3-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]pyridazine-4-carbonitrile
CID 133378935
3-(3,5-dioxopiperazin-1-yl)-5,6-diethylpyridazine-4-carbonitrile
CID 80510131
4-(3,5-dimethoxyphenyl)-1-(3-ethyl-1,2,4-thiadiazol-5-yl)piperidin-4-ol
CID 133362474
5,6-diethyl-3-[4-[(S)-hydroxy(1H-imidazol-2-yl)methyl]piperidin-1-yl]pyridazine-4-carbonitrile
CID 99778820
3-(3,3-dimethylpiperazin-1-yl)-5,6-diethylpyridazine-4-carbonitrile
CID 82994484
1-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133362459
3-[4-(azepane-1-carbonyl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile
CID 133373131
1-(5-bromopyrimidin-2-yl)-4-(3,5-dimethoxyphenyl)piperidin-4-ol
CID 133362597
methyl 4-(4-cyano-5,6-diethylpyridazin-3-yl)morpholine-2-carboxylate
CID 133378921

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile (CID 133362603) is 3-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile is CCc1nnc(N2CCC(O)(c3cc(OC)cc(OC)c3)CC2)c(C#N)c1CC.
What is the InChIKey of 3-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile?
The InChIKey is ZANAYNYQLXVPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-5-18-19(14-23)21(25-24-20(18)6-2)26-9-7-22(27,8-10-26)15-11-16(28-3)13-17(12-15)29-4/h11-13,27H,5-10H2,1-4H3.
What are the key properties of 3-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile?
3-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile has a molecular weight of 396.49 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile is sourced from PubChem (CID 133362603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).