tert-butyl 4-[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]piperazine-1-carboxylate

C28H26N6O5 — CID 66818611

IUPACtert-butyl 4-[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc(Oc3ccc(C#N)cn3)cc(Oc3ccc(C#N)cn3)c2)CC1
InChIInChI=1S/C28H26N6O5/c1-28(2,3)39-27(36)34-10-8-33(9-11-34)26(35)21-12-22(37-24-6-4-19(15-29)17-31-24)14-23(13-21)38-25-7-5-20(16-30)18-32-25/h4-7,12-14,17-18H,8-11H2,1-3H3
InChIKeyPTVPMDPWWFVVDW-UHFFFAOYSA-N
MW526.55 g/mol
LogP4.50
Rot. Bonds5

About tert-butyl 4-[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]piperazine-1-carboxylate (PubChem CID 66818611) has the molecular formula C28H26N6O5 and a molecular weight of 526.55 g/mol. Its IUPAC name is tert-butyl 4-[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]piperazine-1-carboxylate
PubChem CID66818611
Molecular FormulaC28H26N6O5
Molecular Weight526.55 g/mol
Exact Mass526.20
IUPAC Nametert-butyl 4-[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc(Oc3ccc(C#N)cn3)cc(Oc3ccc(C#N)cn3)c2)CC1
InChIInChI=1S/C28H26N6O5/c1-28(2,3)39-27(36)34-10-8-33(9-11-34)26(35)21-12-22(37-24-6-4-19(15-29)17-31-24)14-23(13-21)38-25-7-5-20(16-30)18-32-25/h4-7,12-14,17-18H,8-11H2,1-3H3
InChIKeyPTVPMDPWWFVVDW-UHFFFAOYSA-N
XLogP4.50
TPSA141.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.55
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]piperazine-1-carboxylate (CID 66818611) is tert-butyl 4-[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(Oc3ccc(C#N)cn3)cc(Oc3ccc(C#N)cn3)c2)CC1.
What is the InChIKey of tert-butyl 4-[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]piperazine-1-carboxylate?
The InChIKey is PTVPMDPWWFVVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O5/c1-28(2,3)39-27(36)34-10-8-33(9-11-34)26(35)21-12-22(37-24-6-4-19(15-29)17-31-24)14-23(13-21)38-25-7-5-20(16-30)18-32-25/h4-7,12-14,17-18H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]piperazine-1-carboxylate has a molecular weight of 526.55 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66818611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).