1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one

C22H27N5O2 — CID 126780409

IUPAC1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESCCCc1noc(CCCC(=O)N2CCN(c3cncc4ccccc34)CC2)n1
InChIInChI=1S/C22H27N5O2/c1-2-6-20-24-21(29-25-20)9-5-10-22(28)27-13-11-26(12-14-27)19-16-23-15-17-7-3-4-8-18(17)19/h3-4,7-8,15-16H,2,5-6,9-14H2,1H3
InChIKeyZPOXOWGEVSCSKI-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.24
Rot. Bonds7

About 1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one

1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one (PubChem CID 126780409) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
PubChem CID126780409
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESCCCc1noc(CCCC(=O)N2CCN(c3cncc4ccccc34)CC2)n1
InChIInChI=1S/C22H27N5O2/c1-2-6-20-24-21(29-25-20)9-5-10-22(28)27-13-11-26(12-14-27)19-16-23-15-17-7-3-4-8-18(17)19/h3-4,7-8,15-16H,2,5-6,9-14H2,1H3
InChIKeyZPOXOWGEVSCSKI-UHFFFAOYSA-N
XLogP3.24
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one with MolForge

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Related Compounds

1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 47051177
1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 126792760
4-(3-propyl-1,2,4-oxadiazol-5-yl)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 55826511
4-(3-propyl-1,2,4-oxadiazol-5-yl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one
CID 55846981
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 55835212
1-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 52667639
2-(1H-indol-3-yl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)ethanone
CID 99791369
1-[2-[(dimethylamino)methyl]morpholin-4-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 126783193
N-ethyl-3-[3-[(4-pentanoylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
CID 20918557
1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 95327283
N-benzyl-N-ethyl-3-[3-[(4-pentanoylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 20918424
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 120733903

Frequently Asked Questions

What is the IUPAC name of 1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The IUPAC name of 1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one (CID 126780409) is 1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one.
What is the SMILES notation for 1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The canonical SMILES for 1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one is CCCc1noc(CCCC(=O)N2CCN(c3cncc4ccccc34)CC2)n1.
What is the InChIKey of 1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The InChIKey is ZPOXOWGEVSCSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-2-6-20-24-21(29-25-20)9-5-10-22(28)27-13-11-26(12-14-27)19-16-23-15-17-7-3-4-8-18(17)19/h3-4,7-8,15-16H,2,5-6,9-14H2,1H3.
What are the key properties of 1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one?
1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one has a molecular weight of 393.49 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one is sourced from PubChem (CID 126780409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).