3-[4-[[4-[(3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C25H28N4O4 — CID 134240435

IUPAC3-[4-[[4-[(3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4)cc2)CCN1
InChIInChI=1S/C25H28N4O4/c30-23-9-8-21(25(32)27-23)29-13-19-2-1-3-22(20(19)14-29)33-16-18-6-4-17(5-7-18)12-28-11-10-26-24(31)15-28/h1-7,21H,8-16H2,(H,26,31)(H,27,30,32)
InChIKeyBUWNNRXHVUFLRT-UHFFFAOYSA-N
MW448.52 g/mol
LogP1.32
Rot. Bonds6

About 3-[4-[[4-[(3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[4-[[4-[(3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 134240435) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-[4-[[4-[(3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[4-[(3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
PubChem CID134240435
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name3-[4-[[4-[(3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4)cc2)CCN1
InChIInChI=1S/C25H28N4O4/c30-23-9-8-21(25(32)27-23)29-13-19-2-1-3-22(20(19)14-29)33-16-18-6-4-17(5-7-18)12-28-11-10-26-24(31)15-28/h1-7,21H,8-16H2,(H,26,31)(H,27,30,32)
InChIKeyBUWNNRXHVUFLRT-UHFFFAOYSA-N
XLogP1.32
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154605417
3-[4-(3-aminopropoxy)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175855337
3-[7-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67336136
3-[3-oxo-7-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 58389290
3-[4-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 123832326
(3S)-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334664
3-[7-[[4-[(2,2,3,5,6,6-hexadeuteriomorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118582970
3-[4-[[1-(3,4-dichlorophenyl)triazol-4-yl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 146635951
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoic acid
CID 171158489
3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 58389196
3-[7-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334359
3-[4-[[6-oxo-4-(thiomorpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 67363995

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[4-[(3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 134240435) is 3-[4-[[4-[(3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[4-[(3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[4-[(3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4)cc2)CCN1.
What is the InChIKey of 3-[4-[[4-[(3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BUWNNRXHVUFLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c30-23-9-8-21(25(32)27-23)29-13-19-2-1-3-22(20(19)14-29)33-16-18-6-4-17(5-7-18)12-28-11-10-26-24(31)15-28/h1-7,21H,8-16H2,(H,26,31)(H,27,30,32).
What are the key properties of 3-[4-[[4-[(3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
3-[4-[[4-[(3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 448.52 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[(3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 134240435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).