3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one

C18H18N4O3 — CID 56819188

IUPAC3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
SMILESCc1noc(C2CCCN(C(=O)c3cc4ccccc4c(=O)[nH]3)C2)n1
InChIInChI=1S/C18H18N4O3/c1-11-19-17(25-21-11)13-6-4-8-22(10-13)18(24)15-9-12-5-2-3-7-14(12)16(23)20-15/h2-3,5,7,9,13H,4,6,8,10H2,1H3,(H,20,23)
InChIKeyFDMCXBPXXNUPBZ-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.24
Rot. Bonds2

About 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one

3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one (PubChem CID 56819188) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
PubChem CID56819188
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
SMILESCc1noc(C2CCCN(C(=O)c3cc4ccccc4c(=O)[nH]3)C2)n1
InChIInChI=1S/C18H18N4O3/c1-11-19-17(25-21-11)13-6-4-8-22(10-13)18(24)15-9-12-5-2-3-7-14(12)16(23)20-15/h2-3,5,7,9,13H,4,6,8,10H2,1H3,(H,20,23)
InChIKeyFDMCXBPXXNUPBZ-UHFFFAOYSA-N
XLogP2.24
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-1H-quinolin-2-one
CID 94570308
4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-1H-quinolin-2-one
CID 47061013
[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 97313996
3-[(3R)-3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 51649138
3-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 24675834
[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 154833106
[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(4-phenylphenyl)methanone
CID 47061019
furan-3-yl-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 94207997
3-[(3R)-3-pyrazol-1-ylpiperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 95309669
2-[[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136755534
3-[(3R)-3-imidazol-1-ylpiperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 95569131
1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3,3-diphenylpropan-1-one
CID 51120866

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one (CID 56819188) is 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one is Cc1noc(C2CCCN(C(=O)c3cc4ccccc4c(=O)[nH]3)C2)n1.
What is the InChIKey of 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one?
The InChIKey is FDMCXBPXXNUPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-11-19-17(25-21-11)13-6-4-8-22(10-13)18(24)15-9-12-5-2-3-7-14(12)16(23)20-15/h2-3,5,7,9,13H,4,6,8,10H2,1H3,(H,20,23).
What are the key properties of 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one?
3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one has a molecular weight of 338.37 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 56819188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).