1-[4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]phenyl]ethanone

C22H21N3O2 — CID 6733703

IUPAC1-[4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3nccc4ccccc34)CC2)cc1
InChIInChI=1S/C22H21N3O2/c1-16(26)17-6-8-19(9-7-17)24-12-14-25(15-13-24)22(27)21-20-5-3-2-4-18(20)10-11-23-21/h2-11H,12-15H2,1H3
InChIKeyGIKQJQMBUBWXSE-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.40
Rot. Bonds3

About 1-[4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]phenyl]ethanone

1-[4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 6733703) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]phenyl]ethanone
PubChem CID6733703
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name1-[4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3nccc4ccccc34)CC2)cc1
InChIInChI=1S/C22H21N3O2/c1-16(26)17-6-8-19(9-7-17)24-12-14-25(15-13-24)22(27)21-20-5-3-2-4-18(20)10-11-23-21/h2-11H,12-15H2,1H3
InChIKeyGIKQJQMBUBWXSE-UHFFFAOYSA-N
XLogP3.40
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 4826323
2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]acetonitrile
CID 63336720
ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone
CID 145399194
(3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone
CID 106671738
2-methylpropyl 4-(isoquinoline-1-carbonyl)piperazine-1-carboxylate
CID 51130465
[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone
CID 122336718
1-[4-[4-(2-bromo-1,3-thiazole-5-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 167770167
1-[4-[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 1245042
[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone
CID 122342714
isoquinolin-1-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333323
(2-methylquinazolin-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 110702833
1-(azepan-1-yl)-2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethanone
CID 60602385

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]phenyl]ethanone (CID 6733703) is 1-[4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3nccc4ccccc34)CC2)cc1.
What is the InChIKey of 1-[4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is GIKQJQMBUBWXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-16(26)17-6-8-19(9-7-17)24-12-14-25(15-13-24)22(27)21-20-5-3-2-4-18(20)10-11-23-21/h2-11H,12-15H2,1H3.
What are the key properties of 1-[4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]phenyl]ethanone?
1-[4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 359.43 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 6733703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).