tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-(dimethylamino)butyl]piperidine-1-carboxylate

C22H34N4O2 — CID 59865068

IUPACtert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-(dimethylamino)butyl]piperidine-1-carboxylate
SMILESCN(C)C(CCc1ccnc(C#N)c1)CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H34N4O2/c1-22(2,3)28-21(27)26-12-9-18(10-13-26)15-20(25(4)5)7-6-17-8-11-24-19(14-17)16-23/h8,11,14,18,20H,6-7,9-10,12-13,15H2,1-5H3
InChIKeyWMLIOTMOSZXDIP-UHFFFAOYSA-N
MW386.54 g/mol
LogP3.85
Rot. Bonds6

About tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-(dimethylamino)butyl]piperidine-1-carboxylate

tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-(dimethylamino)butyl]piperidine-1-carboxylate (PubChem CID 59865068) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-(dimethylamino)butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-(dimethylamino)butyl]piperidine-1-carboxylate
PubChem CID59865068
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC Nametert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-(dimethylamino)butyl]piperidine-1-carboxylate
SMILESCN(C)C(CCc1ccnc(C#N)c1)CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H34N4O2/c1-22(2,3)28-21(27)26-12-9-18(10-13-26)15-20(25(4)5)7-6-17-8-11-24-19(14-17)16-23/h8,11,14,18,20H,6-7,9-10,12-13,15H2,1-5H3
InChIKeyWMLIOTMOSZXDIP-UHFFFAOYSA-N
XLogP3.85
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-(dimethylamino)butyl]piperidine-1-carboxylate 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

tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-hydroxy-4-oxobutyl]piperidine-1-carboxylate
CID 59865025
tert-butyl 4-[2-(2-amino-4-pyridinyl)ethyl]piperidine-1-carboxylate
CID 66509368
tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate
CID 156819069
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyridine-2-carboxylate
CID 164602310
tert-butyl 4-[[6-cyano-1-(2-cyano-4-pyridinyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate
CID 121374278
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
tert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate
CID 97171377
tert-butyl 4-[(4-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 24902513
tert-butyl 4-[(3-cyano-2-pyridinyl)-methylamino]piperidine-1-carboxylate
CID 59362085
tert-butyl 4-[(2-cyano-6-methylphenoxy)methyl]piperidine-1-carboxylate
CID 141498366
tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methyl-methylamino]pyrrolidine-1-carboxylate
CID 71647363

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-(dimethylamino)butyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-(dimethylamino)butyl]piperidine-1-carboxylate (CID 59865068) is tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-(dimethylamino)butyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-(dimethylamino)butyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-(dimethylamino)butyl]piperidine-1-carboxylate is CN(C)C(CCc1ccnc(C#N)c1)CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-(dimethylamino)butyl]piperidine-1-carboxylate?
The InChIKey is WMLIOTMOSZXDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-22(2,3)28-21(27)26-12-9-18(10-13-26)15-20(25(4)5)7-6-17-8-11-24-19(14-17)16-23/h8,11,14,18,20H,6-7,9-10,12-13,15H2,1-5H3.
What are the key properties of tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-(dimethylamino)butyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-(dimethylamino)butyl]piperidine-1-carboxylate has a molecular weight of 386.54 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-(dimethylamino)butyl]piperidine-1-carboxylate is sourced from PubChem (CID 59865068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).