3-[5-[(2,2-dimethyl-1,4-diazepan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H28N4O3 — CID 167717203

IUPAC3-[5-[(2,2-dimethyl-1,4-diazepan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(C)CNCCCN1Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C21H28N4O3/c1-21(2)13-22-8-3-9-24(21)11-14-4-5-15-12-25(20(28)16(15)10-14)17-6-7-18(26)23-19(17)27/h4-5,10,17,22H,3,6-9,11-13H2,1-2H3,(H,23,26,27)
InChIKeyLBKSIFOZBGCTPN-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.02
Rot. Bonds3

About 3-[5-[(2,2-dimethyl-1,4-diazepan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[(2,2-dimethyl-1,4-diazepan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167717203) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[5-[(2,2-dimethyl-1,4-diazepan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[(2,2-dimethyl-1,4-diazepan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167717203
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name3-[5-[(2,2-dimethyl-1,4-diazepan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(C)CNCCCN1Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C21H28N4O3/c1-21(2)13-22-8-3-9-24(21)11-14-4-5-15-12-25(20(28)16(15)10-14)17-6-7-18(26)23-19(17)27/h4-5,10,17,22H,3,6-9,11-13H2,1-2H3,(H,23,26,27)
InChIKeyLBKSIFOZBGCTPN-UHFFFAOYSA-N
XLogP1.02
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-[(2,2-dimethyl-1,4-diazepan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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

3-[5-(2,6-diazaspiro[4.5]decan-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727492
3-[5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735599
3-[5-[[(2R)-2-methyl-1,4-diazepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734358
3-[5-[[1-(aminomethyl)-4-methyl-2-azabicyclo[2.1.1]hexan-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716491
3-[5-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739661
3-[5-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729954
3-[6-[[2-(hydroxymethyl)-2-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727805
3-[5-(2,6-diazaspiro[3.5]nonan-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734001
3-[6-(1,9-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725539
3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163614917
(3R)-3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 174302674
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,2-dimethyl-1,4-diazepan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[(2,2-dimethyl-1,4-diazepan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167717203) is 3-[5-[(2,2-dimethyl-1,4-diazepan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[(2,2-dimethyl-1,4-diazepan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[(2,2-dimethyl-1,4-diazepan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C)CNCCCN1Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2.
What is the InChIKey of 3-[5-[(2,2-dimethyl-1,4-diazepan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LBKSIFOZBGCTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-21(2)13-22-8-3-9-24(21)11-14-4-5-15-12-25(20(28)16(15)10-14)17-6-7-18(26)23-19(17)27/h4-5,10,17,22H,3,6-9,11-13H2,1-2H3,(H,23,26,27).
What are the key properties of 3-[5-[(2,2-dimethyl-1,4-diazepan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[(2,2-dimethyl-1,4-diazepan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 384.48 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2,2-dimethyl-1,4-diazepan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167717203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).