(2-ethyl-4-phenylpiperazin-1-yl)-isoquinolin-8-ylmethanone

C22H23N3O — CID 166239852

IUPAC(2-ethyl-4-phenylpiperazin-1-yl)-isoquinolin-8-ylmethanone
SMILESCCC1CN(c2ccccc2)CCN1C(=O)c1cccc2ccncc12
InChIInChI=1S/C22H23N3O/c1-2-18-16-24(19-8-4-3-5-9-19)13-14-25(18)22(26)20-10-6-7-17-11-12-23-15-21(17)20/h3-12,15,18H,2,13-14,16H2,1H3
InChIKeyZQZLOWAETHMRPW-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.98
Rot. Bonds3

About (2-ethyl-4-phenylpiperazin-1-yl)-isoquinolin-8-ylmethanone

(2-ethyl-4-phenylpiperazin-1-yl)-isoquinolin-8-ylmethanone (PubChem CID 166239852) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is (2-ethyl-4-phenylpiperazin-1-yl)-isoquinolin-8-ylmethanone.

Molecular Properties

Compound Name(2-ethyl-4-phenylpiperazin-1-yl)-isoquinolin-8-ylmethanone
PubChem CID166239852
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name(2-ethyl-4-phenylpiperazin-1-yl)-isoquinolin-8-ylmethanone
SMILESCCC1CN(c2ccccc2)CCN1C(=O)c1cccc2ccncc12
InChIInChI=1S/C22H23N3O/c1-2-18-16-24(19-8-4-3-5-9-19)13-14-25(18)22(26)20-10-6-7-17-11-12-23-15-21(17)20/h3-12,15,18H,2,13-14,16H2,1H3
InChIKeyZQZLOWAETHMRPW-UHFFFAOYSA-N
XLogP3.98
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(isoquinoline-8-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid
CID 136574732
(2-ethyl-4-phenylpiperazin-1-yl)-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone
CID 126778375
naphthalen-1-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565762
1-(isoquinoline-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 119355718
1-(isoquinoline-5-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122113249
[(2S,4S)-1-(isoquinoline-8-carbonyl)-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 138002534
2-ethyl-N-(3-methyl-1,2-oxazol-5-yl)-4-phenylpiperazine-1-carboxamide
CID 126766808
cyclohexyl(isoquinolin-8-yl)methanone
CID 103134088
isoquinolin-8-yl-(4-propylcyclohexyl)methanone
CID 103143308
2-(4-aminopiperidin-1-yl)-1-isoquinolin-8-ylethanone
CID 103133386
isoquinoline-8-carboxylate
CID 86306452
[2-(hydroxymethyl)-1H-benzimidazol-4-yl]-(2-methyl-4-pyridin-4-ylpiperazin-1-yl)methanone
CID 167890769

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-4-phenylpiperazin-1-yl)-isoquinolin-8-ylmethanone?
The IUPAC name of (2-ethyl-4-phenylpiperazin-1-yl)-isoquinolin-8-ylmethanone (CID 166239852) is (2-ethyl-4-phenylpiperazin-1-yl)-isoquinolin-8-ylmethanone.
What is the SMILES notation for (2-ethyl-4-phenylpiperazin-1-yl)-isoquinolin-8-ylmethanone?
The canonical SMILES for (2-ethyl-4-phenylpiperazin-1-yl)-isoquinolin-8-ylmethanone is CCC1CN(c2ccccc2)CCN1C(=O)c1cccc2ccncc12.
What is the InChIKey of (2-ethyl-4-phenylpiperazin-1-yl)-isoquinolin-8-ylmethanone?
The InChIKey is ZQZLOWAETHMRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O/c1-2-18-16-24(19-8-4-3-5-9-19)13-14-25(18)22(26)20-10-6-7-17-11-12-23-15-21(17)20/h3-12,15,18H,2,13-14,16H2,1H3.
What are the key properties of (2-ethyl-4-phenylpiperazin-1-yl)-isoquinolin-8-ylmethanone?
(2-ethyl-4-phenylpiperazin-1-yl)-isoquinolin-8-ylmethanone has a molecular weight of 345.45 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-4-phenylpiperazin-1-yl)-isoquinolin-8-ylmethanone is sourced from PubChem (CID 166239852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).