2-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridine-4-carbonitrile

C19H27N5O — CID 36637072

IUPAC2-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)CN1CCN(c2cc(C#N)ccn2)CC1
InChIInChI=1S/C19H27N5O/c1-15-4-3-5-16(2)24(15)19(25)14-22-8-10-23(11-9-22)18-12-17(13-20)6-7-21-18/h6-7,12,15-16H,3-5,8-11,14H2,1-2H3/t15-,16-/m1/s1
InChIKeyYJIPYZZAOOJCRJ-HZPDHXFCSA-N
MW341.46 g/mol
LogP1.86
Rot. Bonds3

About 2-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridine-4-carbonitrile

2-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 36637072) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID36637072
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name2-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)CN1CCN(c2cc(C#N)ccn2)CC1
InChIInChI=1S/C19H27N5O/c1-15-4-3-5-16(2)24(15)19(25)14-22-8-10-23(11-9-22)18-12-17(13-20)6-7-21-18/h6-7,12,15-16H,3-5,8-11,14H2,1-2H3/t15-,16-/m1/s1
InChIKeyYJIPYZZAOOJCRJ-HZPDHXFCSA-N
XLogP1.86
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 36637072) is 2-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridine-4-carbonitrile is C[C@@H]1CCC[C@@H](C)N1C(=O)CN1CCN(c2cc(C#N)ccn2)CC1.
What is the InChIKey of 2-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is YJIPYZZAOOJCRJ-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H27N5O/c1-15-4-3-5-16(2)24(15)19(25)14-22-8-10-23(11-9-22)18-12-17(13-20)6-7-21-18/h6-7,12,15-16H,3-5,8-11,14H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 2-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 341.46 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 36637072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).