4-[(7,7-dimethyl-1,4-diazepan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H26N4O4 — CID 167717168

IUPAC4-[(7,7-dimethyl-1,4-diazepan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC1(C)CCNCCN1Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H26N4O4/c1-21(2)8-9-22-10-11-24(21)12-13-4-3-5-14-17(13)20(29)25(19(14)28)15-6-7-16(26)23-18(15)27/h3-5,15,22H,6-12H2,1-2H3,(H,23,26,27)
InChIKeyXBARPUZBNLQRNX-UHFFFAOYSA-N
MW398.46 g/mol
LogP0.66
Rot. Bonds3

About 4-[(7,7-dimethyl-1,4-diazepan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[(7,7-dimethyl-1,4-diazepan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167717168) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-[(7,7-dimethyl-1,4-diazepan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[(7,7-dimethyl-1,4-diazepan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167717168
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name4-[(7,7-dimethyl-1,4-diazepan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC1(C)CCNCCN1Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H26N4O4/c1-21(2)8-9-22-10-11-24(21)12-13-4-3-5-14-17(13)20(29)25(19(14)28)15-6-7-16(26)23-18(15)27/h3-5,15,22H,6-12H2,1-2H3,(H,23,26,27)
InChIKeyXBARPUZBNLQRNX-UHFFFAOYSA-N
XLogP0.66
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(7,7-dimethyl-1,4-diazepan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-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-(2,6-dioxopiperidin-3-yl)-4-(2-oxa-5,8-diazaspiro[3.5]nonan-5-ylmethyl)isoindole-1,3-dione
CID 167731121
4-[(4-amino-2,2-dimethylpyrrolidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167734542
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(2-piperidin-4-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167718533
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]isoindole-1,3-dione
CID 167738619
4-[[2-(aminomethyl)-3,3-dimethylpyrrolidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167720175
4-[[(4-cyclobutylpiperidin-4-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167740870
2-(2,6-dioxopiperidin-3-yl)-4-[[[4-(hydroxymethyl)piperidin-4-yl]amino]methyl]isoindole-1,3-dione
CID 167738667
2-(2,6-dioxopiperidin-3-yl)-4-(5-thia-2,8-diazaspiro[3.4]octan-8-ylmethyl)isoindole-1,3-dione
CID 167729978
4-[(3-amino-3-methylazetidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167742001
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperazine-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167719281
4-[[4-(azepan-4-yl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741203
2-(2,6-dioxopiperidin-3-yl)-4-[[[1-(4-hydroxypiperidin-4-yl)cyclopropyl]amino]methyl]isoindole-1,3-dione
CID 167741601

Frequently Asked Questions

What is the IUPAC name of 4-[(7,7-dimethyl-1,4-diazepan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[(7,7-dimethyl-1,4-diazepan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167717168) is 4-[(7,7-dimethyl-1,4-diazepan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[(7,7-dimethyl-1,4-diazepan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[(7,7-dimethyl-1,4-diazepan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC1(C)CCNCCN1Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 4-[(7,7-dimethyl-1,4-diazepan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is XBARPUZBNLQRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-21(2)8-9-22-10-11-24(21)12-13-4-3-5-14-17(13)20(29)25(19(14)28)15-6-7-16(26)23-18(15)27/h3-5,15,22H,6-12H2,1-2H3,(H,23,26,27).
What are the key properties of 4-[(7,7-dimethyl-1,4-diazepan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[(7,7-dimethyl-1,4-diazepan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 398.46 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7,7-dimethyl-1,4-diazepan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167717168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).