isoquinolin-1-yl-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone

C24H22N4O3 — CID 53121838

IUPACisoquinolin-1-yl-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
SMILESCOc1cccc(-c2nc(C3CCN(C(=O)c4nccc5ccccc45)CC3)no2)c1
InChIInChI=1S/C24H22N4O3/c1-30-19-7-4-6-18(15-19)23-26-22(27-31-23)17-10-13-28(14-11-17)24(29)21-20-8-3-2-5-16(20)9-12-25-21/h2-9,12,15,17H,10-11,13-14H2,1H3
InChIKeyMTABRIKNDLLPAI-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.31
Rot. Bonds4

About isoquinolin-1-yl-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone

isoquinolin-1-yl-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone (PubChem CID 53121838) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is isoquinolin-1-yl-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Nameisoquinolin-1-yl-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
PubChem CID53121838
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Nameisoquinolin-1-yl-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
SMILESCOc1cccc(-c2nc(C3CCN(C(=O)c4nccc5ccccc45)CC3)no2)c1
InChIInChI=1S/C24H22N4O3/c1-30-19-7-4-6-18(15-19)23-26-22(27-31-23)17-10-13-28(14-11-17)24(29)21-20-8-3-2-5-16(20)9-12-25-21/h2-9,12,15,17H,10-11,13-14H2,1H3
InChIKeyMTABRIKNDLLPAI-UHFFFAOYSA-N
XLogP4.31
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of isoquinolin-1-yl-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of isoquinolin-1-yl-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone (CID 53121838) is isoquinolin-1-yl-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for isoquinolin-1-yl-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for isoquinolin-1-yl-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone is COc1cccc(-c2nc(C3CCN(C(=O)c4nccc5ccccc45)CC3)no2)c1.
What is the InChIKey of isoquinolin-1-yl-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is MTABRIKNDLLPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-30-19-7-4-6-18(15-19)23-26-22(27-31-23)17-10-13-28(14-11-17)24(29)21-20-8-3-2-5-16(20)9-12-25-21/h2-9,12,15,17H,10-11,13-14H2,1H3.
What are the key properties of isoquinolin-1-yl-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
isoquinolin-1-yl-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 414.47 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-1-yl-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 53121838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).