tert-butyl 4-[5-[2-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate

C18H26N8O4 — CID 70866237

IUPACtert-butyl 4-[5-[2-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)Cn1nnc(-c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)n1
InChIInChI=1S/C18H26N8O4/c1-5-29-15(27)12-26-22-16(21-23-26)13-10-20-14(11-19-13)24-6-8-25(9-7-24)17(28)30-18(2,3)4/h10-11H,5-9,12H2,1-4H3
InChIKeyQQFWMABLUHQSJS-UHFFFAOYSA-N
MW418.46 g/mol
LogP0.75
Rot. Bonds5

About tert-butyl 4-[5-[2-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[2-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 70866237) has the molecular formula C18H26N8O4 and a molecular weight of 418.46 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[2-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID70866237
Molecular FormulaC18H26N8O4
Molecular Weight418.46 g/mol
Exact Mass418.21
IUPAC Nametert-butyl 4-[5-[2-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)Cn1nnc(-c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)n1
InChIInChI=1S/C18H26N8O4/c1-5-29-15(27)12-26-22-16(21-23-26)13-10-20-14(11-19-13)24-6-8-25(9-7-24)17(28)30-18(2,3)4/h10-11H,5-9,12H2,1-4H3
InChIKeyQQFWMABLUHQSJS-UHFFFAOYSA-N
XLogP0.75
TPSA128.46 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[2-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate (CID 70866237) is tert-butyl 4-[5-[2-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[2-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[2-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate is CCOC(=O)Cn1nnc(-c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)n1.
What is the InChIKey of tert-butyl 4-[5-[2-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is QQFWMABLUHQSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N8O4/c1-5-29-15(27)12-26-22-16(21-23-26)13-10-20-14(11-19-13)24-6-8-25(9-7-24)17(28)30-18(2,3)4/h10-11H,5-9,12H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[2-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[2-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 418.46 g/mol, XLogP of 0.75, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[2-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 70866237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).