2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione

C23H25N3O3 — CID 9271198

IUPAC2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
SMILESCc1cccc(N2CCN(C(=O)CN3C(=O)Cc4ccccc4C3=O)CC2)c1C
InChIInChI=1S/C23H25N3O3/c1-16-6-5-9-20(17(16)2)24-10-12-25(13-11-24)22(28)15-26-21(27)14-18-7-3-4-8-19(18)23(26)29/h3-9H,10-15H2,1-2H3
InChIKeyXAYDQNLSZMGUCR-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.18
Rot. Bonds3

About 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione

2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione (PubChem CID 9271198) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
PubChem CID9271198
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
SMILESCc1cccc(N2CCN(C(=O)CN3C(=O)Cc4ccccc4C3=O)CC2)c1C
InChIInChI=1S/C23H25N3O3/c1-16-6-5-9-20(17(16)2)24-10-12-25(13-11-24)22(28)15-26-21(27)14-18-7-3-4-8-19(18)23(26)29/h3-9H,10-15H2,1-2H3
InChIKeyXAYDQNLSZMGUCR-UHFFFAOYSA-N
XLogP2.18
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.18
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-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4H-isoquinoline-1,3-dione
CID 9032718
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-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]-4H-isoquinoline-1,3-dione
CID 9476773
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 5308589
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
2-(2-oxopropyl)-4H-isoquinoline-1,3-dione
CID 62024142
2-(4-acetylpiperazin-1-yl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 108996074
2-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-4H-isoquinoline-1,3-dione
CID 9162653
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409
2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 9152997

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione (CID 9271198) is 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione is Cc1cccc(N2CCN(C(=O)CN3C(=O)Cc4ccccc4C3=O)CC2)c1C.
What is the InChIKey of 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione?
The InChIKey is XAYDQNLSZMGUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-16-6-5-9-20(17(16)2)24-10-12-25(13-11-24)22(28)15-26-21(27)14-18-7-3-4-8-19(18)23(26)29/h3-9H,10-15H2,1-2H3.
What are the key properties of 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione?
2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione has a molecular weight of 391.47 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 9271198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).