tert-butyl 4-[4-[(3-cyano-6-morpholin-4-ylpyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate

C26H33N5O3 — CID 167687876

IUPACtert-butyl 4-[4-[(3-cyano-6-morpholin-4-ylpyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Cc3nc(N4CCOCC4)cnc3C#N)cc2)CC1
InChIInChI=1S/C26H33N5O3/c1-26(2,3)34-25(32)31-10-8-21(9-11-31)20-6-4-19(5-7-20)16-22-23(17-27)28-18-24(29-22)30-12-14-33-15-13-30/h4-7,18,21H,8-16H2,1-3H3
InChIKeySAFQSDYDNXBBPP-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.89
Rot. Bonds4

About tert-butyl 4-[4-[(3-cyano-6-morpholin-4-ylpyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[(3-cyano-6-morpholin-4-ylpyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate (PubChem CID 167687876) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[(3-cyano-6-morpholin-4-ylpyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(3-cyano-6-morpholin-4-ylpyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate
PubChem CID167687876
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Nametert-butyl 4-[4-[(3-cyano-6-morpholin-4-ylpyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Cc3nc(N4CCOCC4)cnc3C#N)cc2)CC1
InChIInChI=1S/C26H33N5O3/c1-26(2,3)34-25(32)31-10-8-21(9-11-31)20-6-4-19(5-7-20)16-22-23(17-27)28-18-24(29-22)30-12-14-33-15-13-30/h4-7,18,21H,8-16H2,1-3H3
InChIKeySAFQSDYDNXBBPP-UHFFFAOYSA-N
XLogP3.89
TPSA91.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-[(3-cyano-6-morpholin-4-ylpyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-methylpiperazin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;3-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonitrile
CID 167661623
tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-ethoxycarbonylpiperidin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;ethyl 1-(6-chloro-5-cyanopyrazin-2-yl)piperidine-4-carboxylate
CID 167534102
tert-butyl 4-[4-[[3-cyano-6-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 150169441
tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate
CID 89449291
tert-butyl (3R)-3-[3-(6-morpholin-4-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 154661075
tert-butyl 4-[4-(1,3-oxazol-5-ylmethoxycarbonylamino)phenyl]piperidine-1-carboxylate
CID 171824216
tert-butyl 4-[2-(4-cyclopropylphenyl)ethyl]piperidine-1-carboxylate
CID 134385902
tert-butyl 12-cyano-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 165114343
tert-butyl 4-(4-cyano-3-pyridinyl)piperidine-1-carboxylate
CID 175285098
tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane
CID 175320052
tert-butyl 4-(5-iodo-3-pyridinyl)piperidine-1-carboxylate
CID 91663948
tert-butyl 4-(6-pyrrolidin-1-yl-2-pyridinyl)piperidine-1-carboxylate
CID 163230097

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(3-cyano-6-morpholin-4-ylpyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(3-cyano-6-morpholin-4-ylpyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate (CID 167687876) is tert-butyl 4-[4-[(3-cyano-6-morpholin-4-ylpyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(3-cyano-6-morpholin-4-ylpyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(3-cyano-6-morpholin-4-ylpyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(Cc3nc(N4CCOCC4)cnc3C#N)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(3-cyano-6-morpholin-4-ylpyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate?
The InChIKey is SAFQSDYDNXBBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-26(2,3)34-25(32)31-10-8-21(9-11-31)20-6-4-19(5-7-20)16-22-23(17-27)28-18-24(29-22)30-12-14-33-15-13-30/h4-7,18,21H,8-16H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[(3-cyano-6-morpholin-4-ylpyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(3-cyano-6-morpholin-4-ylpyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(3-cyano-6-morpholin-4-ylpyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 167687876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).