3-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile

C20H31N5O — CID 133338628

IUPAC3-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N2CCC(CCN3CC(C)OC(C)C3)CC2)c(C#N)c1C
InChIInChI=1S/C20H31N5O/c1-14-12-24(13-15(2)26-14)8-5-18-6-9-25(10-7-18)20-19(11-21)16(3)17(4)22-23-20/h14-15,18H,5-10,12-13H2,1-4H3
InChIKeySTJNSEQXEPBDPG-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.68
Rot. Bonds4

About 3-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile

3-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 133338628) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 3-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID133338628
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name3-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N2CCC(CCN3CC(C)OC(C)C3)CC2)c(C#N)c1C
InChIInChI=1S/C20H31N5O/c1-14-12-24(13-15(2)26-14)8-5-18-6-9-25(10-7-18)20-19(11-21)16(3)17(4)22-23-20/h14-15,18H,5-10,12-13H2,1-4H3
InChIKeySTJNSEQXEPBDPG-UHFFFAOYSA-N
XLogP2.68
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile (CID 133338628) is 3-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(N2CCC(CCN3CC(C)OC(C)C3)CC2)c(C#N)c1C.
What is the InChIKey of 3-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is STJNSEQXEPBDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-14-12-24(13-15(2)26-14)8-5-18-6-9-25(10-7-18)20-19(11-21)16(3)17(4)22-23-20/h14-15,18H,5-10,12-13H2,1-4H3.
What are the key properties of 3-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
3-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 357.50 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 133338628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).