tert-butyl 4-[[2-cyano-6-(4-methyl-2-methylidenepiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate

C22H31N5O3 — CID 162375662

IUPACtert-butyl 4-[[2-cyano-6-(4-methyl-2-methylidenepiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESC=C1CN(C)CCN1c1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc(C#N)n1
InChIInChI=1S/C22H31N5O3/c1-16-15-25(5)10-11-27(16)20-13-19(12-17(14-23)24-20)29-18-6-8-26(9-7-18)21(28)30-22(2,3)4/h12-13,18H,1,6-11,15H2,2-5H3
InChIKeyRCFRJDQVQJHQET-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.00
Rot. Bonds3

About tert-butyl 4-[[2-cyano-6-(4-methyl-2-methylidenepiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[2-cyano-6-(4-methyl-2-methylidenepiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 162375662) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is tert-butyl 4-[[2-cyano-6-(4-methyl-2-methylidenepiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-cyano-6-(4-methyl-2-methylidenepiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID162375662
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Nametert-butyl 4-[[2-cyano-6-(4-methyl-2-methylidenepiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESC=C1CN(C)CCN1c1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc(C#N)n1
InChIInChI=1S/C22H31N5O3/c1-16-15-25(5)10-11-27(16)20-13-19(12-17(14-23)24-20)29-18-6-8-26(9-7-18)21(28)30-22(2,3)4/h12-13,18H,1,6-11,15H2,2-5H3
InChIKeyRCFRJDQVQJHQET-UHFFFAOYSA-N
XLogP3.00
TPSA81.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[2-cyano-6-(4-methyl-2-methylidenepiperazin-1-yl)-4-pyridinyl]oxy]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-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
tert-butyl 4-[4-cyano-3-[(E)-prop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 90291639
[amino-[6-(4-methylpiperazin-1-yl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]oxy-2-pyridinyl]methylidene]azanium
CID 162375996
tert-butyl 4-[[2-carbamimidoyl-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate
CID 162375837
tert-butyl 4-[4-(2H-tetrazol-5-yl)phenoxy]piperidine-1-carboxylate
CID 23019436
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 4-[4-cyano-3-[(E)-2-pyrrolidin-1-ylethenyl]phenoxy]piperidine-1-carboxylate
CID 71502739
tert-butyl 4-(4-amino-2,3,5,6-tetradeuteriophenoxy)piperidine-1-carboxylate
CID 165111874
tert-butyl 3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;ethane
CID 145378880
tert-butyl 4-[(5-methyl-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 145472944
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-cyano-6-(4-methyl-2-methylidenepiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-cyano-6-(4-methyl-2-methylidenepiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate (CID 162375662) is tert-butyl 4-[[2-cyano-6-(4-methyl-2-methylidenepiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-cyano-6-(4-methyl-2-methylidenepiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-cyano-6-(4-methyl-2-methylidenepiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate is C=C1CN(C)CCN1c1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc(C#N)n1.
What is the InChIKey of tert-butyl 4-[[2-cyano-6-(4-methyl-2-methylidenepiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is RCFRJDQVQJHQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-16-15-25(5)10-11-27(16)20-13-19(12-17(14-23)24-20)29-18-6-8-26(9-7-18)21(28)30-22(2,3)4/h12-13,18H,1,6-11,15H2,2-5H3.
What are the key properties of tert-butyl 4-[[2-cyano-6-(4-methyl-2-methylidenepiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate?
tert-butyl 4-[[2-cyano-6-(4-methyl-2-methylidenepiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-cyano-6-(4-methyl-2-methylidenepiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 162375662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).