tert-butyl 4-[6-(1H-imidazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate

C17H23N5O2 — CID 167179187

IUPACtert-butyl 4-[6-(1H-imidazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3ncc[nH]3)nc2)CC1
InChIInChI=1S/C17H23N5O2/c1-17(2,3)24-16(23)22-10-8-21(9-11-22)13-4-5-14(20-12-13)15-18-6-7-19-15/h4-7,12H,8-11H2,1-3H3,(H,18,19)
InChIKeyNORTVLRFRJFGFK-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.53
Rot. Bonds2

About tert-butyl 4-[6-(1H-imidazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-(1H-imidazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 167179187) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is tert-butyl 4-[6-(1H-imidazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(1H-imidazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate
PubChem CID167179187
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Nametert-butyl 4-[6-(1H-imidazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3ncc[nH]3)nc2)CC1
InChIInChI=1S/C17H23N5O2/c1-17(2,3)24-16(23)22-10-8-21(9-11-22)13-4-5-14(20-12-13)15-18-6-7-19-15/h4-7,12H,8-11H2,1-3H3,(H,18,19)
InChIKeyNORTVLRFRJFGFK-UHFFFAOYSA-N
XLogP2.53
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-(5-pyrrolidin-1-yl-2-pyridinyl)piperidine-1-carboxylate
CID 163230393
tert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate
CID 168896507
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-[6-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-pyridinyl]piperazine-1-carboxylate
CID 67029992
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate
CID 158946312
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(1H-imidazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(1H-imidazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate (CID 167179187) is tert-butyl 4-[6-(1H-imidazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(1H-imidazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(1H-imidazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ncc[nH]3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[6-(1H-imidazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is NORTVLRFRJFGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-17(2,3)24-16(23)22-10-8-21(9-11-22)13-4-5-14(20-12-13)15-18-6-7-19-15/h4-7,12H,8-11H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl 4-[6-(1H-imidazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-(1H-imidazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(1H-imidazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 167179187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).