tert-butyl 4-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2,6-dichloropyrazine;methane

C39H63Cl3N8O4 — CID 158096472

IUPACtert-butyl 4-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2,6-dichloropyrazine;methane
SMILESC.CC(C)(C)OC(=O)N1CCC(C2CCN(c3cncc(Cl)n3)CC2)CC1.CC(C)(C)OC(=O)N1CCC(C2CCNCC2)CC1.Clc1cncc(Cl)n1
InChIInChI=1S/C19H29ClN4O2.C15H28N2O2.C4H2Cl2N2.CH4/c1-19(2,3)26-18(25)24-10-6-15(7-11-24)14-4-8-23(9-5-14)17-13-21-12-16(20)22-17;1-15(2,3)19-14(18)17-10-6-13(7-11-17)12-4-8-16-9-5-12;5-3-1-7-2-4(6)8-3;/h12-15H,4-11H2,1-3H3;12-13,16H,4-11H2,1-3H3;1-2H;1H4
InChIKeyFOSNWLAEDHCZDC-UHFFFAOYSA-N
MW814.34 g/mol
LogP9.05
Rot. Bonds3

About tert-butyl 4-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2,6-dichloropyrazine;methane

tert-butyl 4-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2,6-dichloropyrazine;methane (PubChem CID 158096472) has the molecular formula C39H63Cl3N8O4 and a molecular weight of 814.34 g/mol. Its IUPAC name is tert-butyl 4-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2,6-dichloropyrazine;methane.

Molecular Properties

Compound Nametert-butyl 4-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2,6-dichloropyrazine;methane
PubChem CID158096472
Molecular FormulaC39H63Cl3N8O4
Molecular Weight814.34 g/mol
Exact Mass812.40
IUPAC Nametert-butyl 4-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2,6-dichloropyrazine;methane
SMILESC.CC(C)(C)OC(=O)N1CCC(C2CCN(c3cncc(Cl)n3)CC2)CC1.CC(C)(C)OC(=O)N1CCC(C2CCNCC2)CC1.Clc1cncc(Cl)n1
InChIInChI=1S/C19H29ClN4O2.C15H28N2O2.C4H2Cl2N2.CH4/c1-19(2,3)26-18(25)24-10-6-15(7-11-24)14-4-8-23(9-5-14)17-13-21-12-16(20)22-17;1-15(2,3)19-14(18)17-10-6-13(7-11-17)12-4-8-16-9-5-12;5-3-1-7-2-4(6)8-3;/h12-15H,4-11H2,1-3H3;12-13,16H,4-11H2,1-3H3;1-2H;1H4
InChIKeyFOSNWLAEDHCZDC-UHFFFAOYSA-N
XLogP9.05
TPSA125.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.34
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2,6-dichloropyrazine;methane with MolForge

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Related Compounds

tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550
tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;hydrochloride
CID 19349778
tert-butyl 3-(6-chloropyrazin-2-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 87621908
tert-butyl 4-hydroxy-5-methylazepane-1-carboxylate;methane;5-methylazepan-4-ol
CID 157420851
tert-butyl 4-[1-(5-chloro-3,6-dimethylpyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 59178923
tert-butyl 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959968
tert-butyl 4-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178932
tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24958508
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl (3aS,8aR)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-2-carboxylate
CID 71306003
tert-butyl 4-[1-(3-chloro-5-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959231
tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 159519606

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2,6-dichloropyrazine;methane?
The IUPAC name of tert-butyl 4-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2,6-dichloropyrazine;methane (CID 158096472) is tert-butyl 4-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2,6-dichloropyrazine;methane.
What is the SMILES notation for tert-butyl 4-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2,6-dichloropyrazine;methane?
The canonical SMILES for tert-butyl 4-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2,6-dichloropyrazine;methane is C.CC(C)(C)OC(=O)N1CCC(C2CCN(c3cncc(Cl)n3)CC2)CC1.CC(C)(C)OC(=O)N1CCC(C2CCNCC2)CC1.Clc1cncc(Cl)n1.
What is the InChIKey of tert-butyl 4-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2,6-dichloropyrazine;methane?
The InChIKey is FOSNWLAEDHCZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4O2.C15H28N2O2.C4H2Cl2N2.CH4/c1-19(2,3)26-18(25)24-10-6-15(7-11-24)14-4-8-23(9-5-14)17-13-21-12-16(20)22-17;1-15(2,3)19-14(18)17-10-6-13(7-11-17)12-4-8-16-9-5-12;5-3-1-7-2-4(6)8-3;/h12-15H,4-11H2,1-3H3;12-13,16H,4-11H2,1-3H3;1-2H;1H4.
What are the key properties of tert-butyl 4-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2,6-dichloropyrazine;methane?
tert-butyl 4-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2,6-dichloropyrazine;methane has a molecular weight of 814.34 g/mol, XLogP of 9.05, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2,6-dichloropyrazine;methane is sourced from PubChem (CID 158096472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).