ethyl 4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-4-oxobutanoate

C22H27N3O6 — CID 108568210

IUPACethyl 4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(C(C)C)C3=O)CC1
InChIInChI=1S/C22H27N3O6/c1-4-31-19(27)8-7-18(26)23-9-11-24(12-10-23)20(28)15-5-6-16-17(13-15)22(30)25(14(2)3)21(16)29/h5-6,13-14H,4,7-12H2,1-3H3
InChIKeyCGDMOTXMSCANLL-UHFFFAOYSA-N
MW429.47 g/mol
LogP1.32
Rot. Bonds6

About ethyl 4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-4-oxobutanoate

ethyl 4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-4-oxobutanoate (PubChem CID 108568210) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is ethyl 4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-4-oxobutanoate
PubChem CID108568210
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Nameethyl 4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(C(C)C)C3=O)CC1
InChIInChI=1S/C22H27N3O6/c1-4-31-19(27)8-7-18(26)23-9-11-24(12-10-23)20(28)15-5-6-16-17(13-15)22(30)25(14(2)3)21(16)29/h5-6,13-14H,4,7-12H2,1-3H3
InChIKeyCGDMOTXMSCANLL-UHFFFAOYSA-N
XLogP1.32
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

[4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate
CID 108929534
3-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-3-oxopropanenitrile
CID 108533025
2-methylpropyl 4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carboxylate
CID 108568215
5-[4-(4-methylbenzoyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108543989
5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108533723
5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108534422
2-propan-2-yl-5-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 108534932
1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide;propane
CID 145140796
5-(3-methoxypyrrolidine-1-carbonyl)-2-propan-2-ylisoindole-1,3-dione
CID 108754153
2-(1-ethoxy-1-oxopropan-2-yl)-1,3-dioxoisoindole-5-carboxylic acid
CID 61498776
N-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]-3-methylbutanamide
CID 108549524
1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 82041242

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-4-oxobutanoate (CID 108568210) is ethyl 4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(C(C)C)C3=O)CC1.
What is the InChIKey of ethyl 4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-4-oxobutanoate?
The InChIKey is CGDMOTXMSCANLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-4-31-19(27)8-7-18(26)23-9-11-24(12-10-23)20(28)15-5-6-16-17(13-15)22(30)25(14(2)3)21(16)29/h5-6,13-14H,4,7-12H2,1-3H3.
What are the key properties of ethyl 4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-4-oxobutanoate?
ethyl 4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-4-oxobutanoate has a molecular weight of 429.47 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 108568210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).