2-[2-[4-[3-(5-ethoxy-4-methoxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one

C25H29N5O4 — CID 137425293

IUPAC2-[2-[4-[3-(5-ethoxy-4-methoxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one
SMILESCCOc1cnc(-c2noc(C3CCN(CCN4Cc5ccccc5C4=O)CC3)n2)cc1OC
InChIInChI=1S/C25H29N5O4/c1-3-33-22-15-26-20(14-21(22)32-2)23-27-24(34-28-23)17-8-10-29(11-9-17)12-13-30-16-18-6-4-5-7-19(18)25(30)31/h4-7,14-15,17H,3,8-13,16H2,1-2H3
InChIKeyRACZPTXXAVZOSC-UHFFFAOYSA-N
MW463.54 g/mol
LogP3.37
Rot. Bonds8

About 2-[2-[4-[3-(5-ethoxy-4-methoxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one

2-[2-[4-[3-(5-ethoxy-4-methoxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one (PubChem CID 137425293) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[2-[4-[3-(5-ethoxy-4-methoxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-[4-[3-(5-ethoxy-4-methoxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one
PubChem CID137425293
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name2-[2-[4-[3-(5-ethoxy-4-methoxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one
SMILESCCOc1cnc(-c2noc(C3CCN(CCN4Cc5ccccc5C4=O)CC3)n2)cc1OC
InChIInChI=1S/C25H29N5O4/c1-3-33-22-15-26-20(14-21(22)32-2)23-27-24(34-28-23)17-8-10-29(11-9-17)12-13-30-16-18-6-4-5-7-19(18)25(30)31/h4-7,14-15,17H,3,8-13,16H2,1-2H3
InChIKeyRACZPTXXAVZOSC-UHFFFAOYSA-N
XLogP3.37
TPSA93.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-(5-ethoxy-4-methoxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-[4-[3-(5-ethoxy-4-methoxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one (CID 137425293) is 2-[2-[4-[3-(5-ethoxy-4-methoxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-[4-[3-(5-ethoxy-4-methoxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-[4-[3-(5-ethoxy-4-methoxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one is CCOc1cnc(-c2noc(C3CCN(CCN4Cc5ccccc5C4=O)CC3)n2)cc1OC.
What is the InChIKey of 2-[2-[4-[3-(5-ethoxy-4-methoxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one?
The InChIKey is RACZPTXXAVZOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-3-33-22-15-26-20(14-21(22)32-2)23-27-24(34-28-23)17-8-10-29(11-9-17)12-13-30-16-18-6-4-5-7-19(18)25(30)31/h4-7,14-15,17H,3,8-13,16H2,1-2H3.
What are the key properties of 2-[2-[4-[3-(5-ethoxy-4-methoxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one?
2-[2-[4-[3-(5-ethoxy-4-methoxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one has a molecular weight of 463.54 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-(5-ethoxy-4-methoxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 137425293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).