ethyl 4-[[5-(4-benzylpiperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate

C25H26N6O3 — CID 1041732

IUPACethyl 4-[[5-(4-benzylpiperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc3nonc3nc2N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H26N6O3/c1-2-33-25(32)19-8-10-20(11-9-19)26-23-24(28-22-21(27-23)29-34-30-22)31-14-12-18(13-15-31)16-17-6-4-3-5-7-17/h3-11,18H,2,12-16H2,1H3,(H,26,27,29)
InChIKeyRBHIBOYCONEPEY-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.39
Rot. Bonds7

About ethyl 4-[[5-(4-benzylpiperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate

ethyl 4-[[5-(4-benzylpiperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate (PubChem CID 1041732) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is ethyl 4-[[5-(4-benzylpiperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-(4-benzylpiperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate
PubChem CID1041732
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Nameethyl 4-[[5-(4-benzylpiperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc3nonc3nc2N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H26N6O3/c1-2-33-25(32)19-8-10-20(11-9-19)26-23-24(28-22-21(27-23)29-34-30-22)31-14-12-18(13-15-31)16-17-6-4-3-5-7-17/h3-11,18H,2,12-16H2,1H3,(H,26,27,29)
InChIKeyRBHIBOYCONEPEY-UHFFFAOYSA-N
XLogP4.39
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(4-benzylpiperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-(4-benzylpiperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate (CID 1041732) is ethyl 4-[[5-(4-benzylpiperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-(4-benzylpiperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-(4-benzylpiperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc3nonc3nc2N2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 4-[[5-(4-benzylpiperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate?
The InChIKey is RBHIBOYCONEPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-2-33-25(32)19-8-10-20(11-9-19)26-23-24(28-22-21(27-23)29-34-30-22)31-14-12-18(13-15-31)16-17-6-4-3-5-7-17/h3-11,18H,2,12-16H2,1H3,(H,26,27,29).
What are the key properties of ethyl 4-[[5-(4-benzylpiperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate?
ethyl 4-[[5-(4-benzylpiperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate has a molecular weight of 458.52 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(4-benzylpiperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate is sourced from PubChem (CID 1041732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).