[(2S,6R)-4-(4-tert-butylphenyl)-2,6-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone

C22H29N3O — CID 129268299

IUPAC[(2S,6R)-4-(4-tert-butylphenyl)-2,6-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone
SMILESC[C@@H]1CN(c2ccc(C(C)(C)C)cc2)C[C@H](C)N1C(=O)c1cccnc1
InChIInChI=1S/C22H29N3O/c1-16-14-24(20-10-8-19(9-11-20)22(3,4)5)15-17(2)25(16)21(26)18-7-6-12-23-13-18/h6-13,16-17H,14-15H2,1-5H3/t16-,17+
InChIKeyBSCOAHMIMNJLDO-CALCHBBNSA-N
MW351.49 g/mol
LogP4.12
Rot. Bonds2

About [(2S,6R)-4-(4-tert-butylphenyl)-2,6-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone

[(2S,6R)-4-(4-tert-butylphenyl)-2,6-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone (PubChem CID 129268299) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is [(2S,6R)-4-(4-tert-butylphenyl)-2,6-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(2S,6R)-4-(4-tert-butylphenyl)-2,6-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone
PubChem CID129268299
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name[(2S,6R)-4-(4-tert-butylphenyl)-2,6-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone
SMILESC[C@@H]1CN(c2ccc(C(C)(C)C)cc2)C[C@H](C)N1C(=O)c1cccnc1
InChIInChI=1S/C22H29N3O/c1-16-14-24(20-10-8-19(9-11-20)22(3,4)5)15-17(2)25(16)21(26)18-7-6-12-23-13-18/h6-13,16-17H,14-15H2,1-5H3/t16-,17+
InChIKeyBSCOAHMIMNJLDO-CALCHBBNSA-N
XLogP4.12
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S,6R)-4-(4-tert-butylphenyl)-2,6-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-tert-butylphenyl)-N,2,6-trimethylpiperazine-1-carboxamide
CID 129258257
[2,6-dimethyl-4-(4-sulfanylphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 126518368
tert-butyl 4-(4-tert-butylphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 129258263
1-[4-(4-tert-butylphenyl)-2-(2-hydroxypropan-2-yl)-6-methylpiperazin-1-yl]ethanone
CID 129268486
(3-hydroxyazetidin-1-yl)-pyridin-3-ylmethanone
CID 63106557
4-methyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 55225730
2,2-dimethyl-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 84550110
(2,5-dimethylmorpholin-4-yl)-pyridin-3-ylmethanone
CID 110727642
[(3R)-3-methyl-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 10313453
[(2S,4S)-4-hydroxy-2-methylpiperidin-1-yl]-pyridin-3-ylmethanone
CID 136582250
11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl(pyridin-3-yl)methanone
CID 122270369
3-azabicyclo[3.1.0]hexan-3-yl(pyridin-3-yl)methanone
CID 110476999

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-4-(4-tert-butylphenyl)-2,6-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(2S,6R)-4-(4-tert-butylphenyl)-2,6-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone (CID 129268299) is [(2S,6R)-4-(4-tert-butylphenyl)-2,6-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(2S,6R)-4-(4-tert-butylphenyl)-2,6-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(2S,6R)-4-(4-tert-butylphenyl)-2,6-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone is C[C@@H]1CN(c2ccc(C(C)(C)C)cc2)C[C@H](C)N1C(=O)c1cccnc1.
What is the InChIKey of [(2S,6R)-4-(4-tert-butylphenyl)-2,6-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is BSCOAHMIMNJLDO-CALCHBBNSA-N. The full InChI is InChI=1S/C22H29N3O/c1-16-14-24(20-10-8-19(9-11-20)22(3,4)5)15-17(2)25(16)21(26)18-7-6-12-23-13-18/h6-13,16-17H,14-15H2,1-5H3/t16-,17+.
What are the key properties of [(2S,6R)-4-(4-tert-butylphenyl)-2,6-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone?
[(2S,6R)-4-(4-tert-butylphenyl)-2,6-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 351.49 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-4-(4-tert-butylphenyl)-2,6-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 129268299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).