benzyl 4-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)imidazo[4,5-c]pyridin-1-yl]phenoxy]piperidine-1-carboxylate

C27H25N7O4 — CID 11272213

IUPACbenzyl 4-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)imidazo[4,5-c]pyridin-1-yl]phenoxy]piperidine-1-carboxylate
SMILESNc1nonc1-c1nc2cnccc2n1-c1ccc(OC2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C27H25N7O4/c28-25-24(31-38-32-25)26-30-22-16-29-13-10-23(22)34(26)19-6-8-20(9-7-19)37-21-11-14-33(15-12-21)27(35)36-17-18-4-2-1-3-5-18/h1-10,13,16,21H,11-12,14-15,17H2,(H2,28,32)
InChIKeyWKPOUGZYCFPXTM-UHFFFAOYSA-N
MW511.54 g/mol
LogP4.23
Rot. Bonds6

About benzyl 4-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)imidazo[4,5-c]pyridin-1-yl]phenoxy]piperidine-1-carboxylate

benzyl 4-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)imidazo[4,5-c]pyridin-1-yl]phenoxy]piperidine-1-carboxylate (PubChem CID 11272213) has the molecular formula C27H25N7O4 and a molecular weight of 511.54 g/mol. Its IUPAC name is benzyl 4-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)imidazo[4,5-c]pyridin-1-yl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)imidazo[4,5-c]pyridin-1-yl]phenoxy]piperidine-1-carboxylate
PubChem CID11272213
Molecular FormulaC27H25N7O4
Molecular Weight511.54 g/mol
Exact Mass511.20
IUPAC Namebenzyl 4-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)imidazo[4,5-c]pyridin-1-yl]phenoxy]piperidine-1-carboxylate
SMILESNc1nonc1-c1nc2cnccc2n1-c1ccc(OC2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C27H25N7O4/c28-25-24(31-38-32-25)26-30-22-16-29-13-10-23(22)34(26)19-6-8-20(9-7-19)37-21-11-14-33(15-12-21)27(35)36-17-18-4-2-1-3-5-18/h1-10,13,16,21H,11-12,14-15,17H2,(H2,28,32)
InChIKeyWKPOUGZYCFPXTM-UHFFFAOYSA-N
XLogP4.23
TPSA134.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)imidazo[4,5-c]pyridin-1-yl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)imidazo[4,5-c]pyridin-1-yl]phenoxy]piperidine-1-carboxylate (CID 11272213) is benzyl 4-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)imidazo[4,5-c]pyridin-1-yl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)imidazo[4,5-c]pyridin-1-yl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)imidazo[4,5-c]pyridin-1-yl]phenoxy]piperidine-1-carboxylate is Nc1nonc1-c1nc2cnccc2n1-c1ccc(OC2CCN(C(=O)OCc3ccccc3)CC2)cc1.
What is the InChIKey of benzyl 4-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)imidazo[4,5-c]pyridin-1-yl]phenoxy]piperidine-1-carboxylate?
The InChIKey is WKPOUGZYCFPXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O4/c28-25-24(31-38-32-25)26-30-22-16-29-13-10-23(22)34(26)19-6-8-20(9-7-19)37-21-11-14-33(15-12-21)27(35)36-17-18-4-2-1-3-5-18/h1-10,13,16,21H,11-12,14-15,17H2,(H2,28,32).
What are the key properties of benzyl 4-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)imidazo[4,5-c]pyridin-1-yl]phenoxy]piperidine-1-carboxylate?
benzyl 4-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)imidazo[4,5-c]pyridin-1-yl]phenoxy]piperidine-1-carboxylate has a molecular weight of 511.54 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)imidazo[4,5-c]pyridin-1-yl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 11272213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).