2-(2,6-dioxopiperidin-3-yl)-4-[[(3-methylpiperidin-4-yl)methylamino]methyl]isoindole-1,3-dione

C21H26N4O4 — CID 167716781

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[(3-methylpiperidin-4-yl)methylamino]methyl]isoindole-1,3-dione
SMILESCC1CNCCC1CNCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H26N4O4/c1-12-9-22-8-7-13(12)10-23-11-14-3-2-4-15-18(14)21(29)25(20(15)28)16-5-6-17(26)24-19(16)27/h2-4,12-13,16,22-23H,5-11H2,1H3,(H,24,26,27)
InChIKeyRCSMQHFTKNDUAR-UHFFFAOYSA-N
MW398.46 g/mol
LogP0.42
Rot. Bonds5

About 2-(2,6-dioxopiperidin-3-yl)-4-[[(3-methylpiperidin-4-yl)methylamino]methyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[(3-methylpiperidin-4-yl)methylamino]methyl]isoindole-1,3-dione (PubChem CID 167716781) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[(3-methylpiperidin-4-yl)methylamino]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[(3-methylpiperidin-4-yl)methylamino]methyl]isoindole-1,3-dione
PubChem CID167716781
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[(3-methylpiperidin-4-yl)methylamino]methyl]isoindole-1,3-dione
SMILESCC1CNCCC1CNCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H26N4O4/c1-12-9-22-8-7-13(12)10-23-11-14-3-2-4-15-18(14)21(29)25(20(15)28)16-5-6-17(26)24-19(16)27/h2-4,12-13,16,22-23H,5-11H2,1H3,(H,24,26,27)
InChIKeyRCSMQHFTKNDUAR-UHFFFAOYSA-N
XLogP0.42
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-4-[[(3-methylpiperidin-4-yl)methylamino]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-[[[(2R)-pyrrolidin-2-yl]methylamino]methyl]isoindole-1,3-dione
CID 167725576
2-(2,6-dioxopiperidin-3-yl)-4-[(2-pyrrolidin-3-yloxyethylamino)methyl]isoindole-1,3-dione
CID 167723378
2-(2,6-dioxopiperidin-3-yl)-4-[[(2-hydroxy-2-piperidin-3-ylpropyl)amino]methyl]isoindole-1,3-dione
CID 167730126
4-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727973
4-[[(3-amino-2,2-dimethylcyclobutyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167732341
4-[[[(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167723597
4-[(2-azaspiro[4.5]decan-8-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167725877
2-(2,6-dioxopiperidin-3-yl)-4-[[[(3S,4R)-4-phenylpiperidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167739579
3-[7-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714315
4-[(azocan-4-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167735849
4-[[(4-cyclobutylpiperidin-4-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167740870
4-[(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728208

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[(3-methylpiperidin-4-yl)methylamino]methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[(3-methylpiperidin-4-yl)methylamino]methyl]isoindole-1,3-dione (CID 167716781) is 2-(2,6-dioxopiperidin-3-yl)-4-[[(3-methylpiperidin-4-yl)methylamino]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[(3-methylpiperidin-4-yl)methylamino]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[(3-methylpiperidin-4-yl)methylamino]methyl]isoindole-1,3-dione is CC1CNCCC1CNCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[(3-methylpiperidin-4-yl)methylamino]methyl]isoindole-1,3-dione?
The InChIKey is RCSMQHFTKNDUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-12-9-22-8-7-13(12)10-23-11-14-3-2-4-15-18(14)21(29)25(20(15)28)16-5-6-17(26)24-19(16)27/h2-4,12-13,16,22-23H,5-11H2,1H3,(H,24,26,27).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[(3-methylpiperidin-4-yl)methylamino]methyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[(3-methylpiperidin-4-yl)methylamino]methyl]isoindole-1,3-dione has a molecular weight of 398.46 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[(3-methylpiperidin-4-yl)methylamino]methyl]isoindole-1,3-dione is sourced from PubChem (CID 167716781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).