2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4H-isoquinoline-1,3-dione

C21H21N3O3 — CID 9032718

IUPAC2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4H-isoquinoline-1,3-dione
SMILESO=C(CN1C(=O)Cc2ccccc2C1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H21N3O3/c25-19-14-16-6-4-5-9-18(16)21(27)24(19)15-20(26)23-12-10-22(11-13-23)17-7-2-1-3-8-17/h1-9H,10-15H2
InChIKeySBYQHQMNGOPMNB-UHFFFAOYSA-N
MW363.42 g/mol
LogP1.56
Rot. Bonds3

About 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4H-isoquinoline-1,3-dione

2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4H-isoquinoline-1,3-dione (PubChem CID 9032718) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4H-isoquinoline-1,3-dione
PubChem CID9032718
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4H-isoquinoline-1,3-dione
SMILESO=C(CN1C(=O)Cc2ccccc2C1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H21N3O3/c25-19-14-16-6-4-5-9-18(16)21(27)24(19)15-20(26)23-12-10-22(11-13-23)17-7-2-1-3-8-17/h1-9H,10-15H2
InChIKeySBYQHQMNGOPMNB-UHFFFAOYSA-N
XLogP1.56
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
CID 9272079
2-(2-morpholin-4-yl-2-oxoethyl)-4H-isoquinoline-1,3-dione
CID 17449767
2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
CID 9271198
2-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]-4H-isoquinoline-1,3-dione
CID 9476773
2-(2-oxopropyl)-4H-isoquinoline-1,3-dione
CID 62024142
4-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,4-benzodiazepine-2,5-dione
CID 46365504
1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]imidazolidine-2,4-dione
CID 112778988
2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
CID 9152719
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 10046381
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 2302169
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4H-isoquinoline-1,3-dione (CID 9032718) is 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4H-isoquinoline-1,3-dione is O=C(CN1C(=O)Cc2ccccc2C1=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4H-isoquinoline-1,3-dione?
The InChIKey is SBYQHQMNGOPMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-19-14-16-6-4-5-9-18(16)21(27)24(19)15-20(26)23-12-10-22(11-13-23)17-7-2-1-3-8-17/h1-9H,10-15H2.
What are the key properties of 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4H-isoquinoline-1,3-dione?
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4H-isoquinoline-1,3-dione has a molecular weight of 363.42 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 9032718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).