2-[1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione

C26H29N3O6 — CID 55590484

IUPAC2-[1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCOc1cc(OC)cc(C(=O)N2CCN(C(=O)C(C(C)C)N3C(=O)c4ccccc4C3=O)CC2)c1
InChIInChI=1S/C26H29N3O6/c1-16(2)22(29-24(31)20-7-5-6-8-21(20)25(29)32)26(33)28-11-9-27(10-12-28)23(30)17-13-18(34-3)15-19(14-17)35-4/h5-8,13-16,22H,9-12H2,1-4H3
InChIKeyDTFXYHSMXOMRME-UHFFFAOYSA-N
MW479.53 g/mol
LogP2.31
Rot. Bonds6

About 2-[1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione

2-[1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione (PubChem CID 55590484) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is 2-[1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
PubChem CID55590484
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name2-[1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCOc1cc(OC)cc(C(=O)N2CCN(C(=O)C(C(C)C)N3C(=O)c4ccccc4C3=O)CC2)c1
InChIInChI=1S/C26H29N3O6/c1-16(2)22(29-24(31)20-7-5-6-8-21(20)25(29)32)26(33)28-11-9-27(10-12-28)23(30)17-13-18(34-3)15-19(14-17)35-4/h5-8,13-16,22H,9-12H2,1-4H3
InChIKeyDTFXYHSMXOMRME-UHFFFAOYSA-N
XLogP2.31
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]piperidine-4-carboxylate
CID 3903323
2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione
CID 78769156
2-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]isoindole-1,3-dione
CID 112771880
2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 3365703
2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride
CID 119375549
2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 4216596
2-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 120667079
2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 47078355
[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 1148027
phenyl 4-(3,5-dimethoxybenzoyl)piperazine-1-carboxylate
CID 110365696
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7534002
[2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 51919964

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione (CID 55590484) is 2-[1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione is COc1cc(OC)cc(C(=O)N2CCN(C(=O)C(C(C)C)N3C(=O)c4ccccc4C3=O)CC2)c1.
What is the InChIKey of 2-[1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The InChIKey is DTFXYHSMXOMRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-16(2)22(29-24(31)20-7-5-6-8-21(20)25(29)32)26(33)28-11-9-27(10-12-28)23(30)17-13-18(34-3)15-19(14-17)35-4/h5-8,13-16,22H,9-12H2,1-4H3.
What are the key properties of 2-[1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione?
2-[1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione has a molecular weight of 479.53 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 55590484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).