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

C22H23N3O4 — CID 9272079

IUPAC2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
SMILESCOc1ccc(N2CCN(C(=O)CN3C(=O)Cc4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C22H23N3O4/c1-29-18-8-6-17(7-9-18)23-10-12-24(13-11-23)21(27)15-25-20(26)14-16-4-2-3-5-19(16)22(25)28/h2-9H,10-15H2,1H3
InChIKeyMLZHSKLXQUPRBJ-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.57
Rot. Bonds4

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

2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione (PubChem CID 9272079) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
PubChem CID9272079
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
SMILESCOc1ccc(N2CCN(C(=O)CN3C(=O)Cc4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C22H23N3O4/c1-29-18-8-6-17(7-9-18)23-10-12-24(13-11-23)21(27)15-25-20(26)14-16-4-2-3-5-19(16)22(25)28/h2-9H,10-15H2,1H3
InChIKeyMLZHSKLXQUPRBJ-UHFFFAOYSA-N
XLogP1.57
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4H-isoquinoline-1,3-dione
CID 9032718
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
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 4692271
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 6985939
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995439
2-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]-4H-isoquinoline-1,3-dione
CID 9476773
(5S)-5-benzyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 25354436
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
CID 55604984
2-[(4-methoxyphenyl)methylidene]-4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 5146102
3-[benzyl(methyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109020605
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione (CID 9272079) is 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione is COc1ccc(N2CCN(C(=O)CN3C(=O)Cc4ccccc4C3=O)CC2)cc1.
What is the InChIKey of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione?
The InChIKey is MLZHSKLXQUPRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-29-18-8-6-17(7-9-18)23-10-12-24(13-11-23)21(27)15-25-20(26)14-16-4-2-3-5-19(16)22(25)28/h2-9H,10-15H2,1H3.
What are the key properties of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione?
2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione has a molecular weight of 393.44 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 9272079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).