3-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-1-aminopiperidine-2,6-dione

C27H31N5O5 — CID 130312193

IUPAC3-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-1-aminopiperidine-2,6-dione
SMILESCC(=O)N1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)N(N)C3=O)C4=O)cc2)CC1
InChIInChI=1S/C27H31N5O5/c1-18(33)30-13-11-29(12-14-30)15-19-5-7-20(8-6-19)17-37-24-4-2-3-21-22(24)16-31(26(21)35)23-9-10-25(34)32(28)27(23)36/h2-8,23H,9-17,28H2,1H3
InChIKeyMLRPUZFXBHPMNV-UHFFFAOYSA-N
MW505.58 g/mol
LogP1.28
Rot. Bonds6

About 3-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-1-aminopiperidine-2,6-dione

3-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-1-aminopiperidine-2,6-dione (PubChem CID 130312193) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is 3-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-1-aminopiperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-1-aminopiperidine-2,6-dione
PubChem CID130312193
Molecular FormulaC27H31N5O5
Molecular Weight505.58 g/mol
Exact Mass505.23
IUPAC Name3-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-1-aminopiperidine-2,6-dione
SMILESCC(=O)N1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)N(N)C3=O)C4=O)cc2)CC1
InChIInChI=1S/C27H31N5O5/c1-18(33)30-13-11-29(12-14-30)15-19-5-7-20(8-6-19)17-37-24-4-2-3-21-22(24)16-31(26(21)35)23-9-10-25(34)32(28)27(23)36/h2-8,23H,9-17,28H2,1H3
InChIKeyMLRPUZFXBHPMNV-UHFFFAOYSA-N
XLogP1.28
TPSA116.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-1-aminopiperidine-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

N-[1-[[4-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide
CID 130312168
4-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118537
3-[7-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154605417
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
2-[(3R)-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one
CID 170035265
1-deuterio-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118582759
4-[7-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388983
methyl 4-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-amino-5-oxopentanoate
CID 67334873
(3S)-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334664
tert-butyl 3-[2-[2-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate
CID 139433369
4-[[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118572

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-1-aminopiperidine-2,6-dione?
The IUPAC name of 3-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-1-aminopiperidine-2,6-dione (CID 130312193) is 3-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-1-aminopiperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-1-aminopiperidine-2,6-dione?
The canonical SMILES for 3-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-1-aminopiperidine-2,6-dione is CC(=O)N1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)N(N)C3=O)C4=O)cc2)CC1.
What is the InChIKey of 3-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-1-aminopiperidine-2,6-dione?
The InChIKey is MLRPUZFXBHPMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5/c1-18(33)30-13-11-29(12-14-30)15-19-5-7-20(8-6-19)17-37-24-4-2-3-21-22(24)16-31(26(21)35)23-9-10-25(34)32(28)27(23)36/h2-8,23H,9-17,28H2,1H3.
What are the key properties of 3-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-1-aminopiperidine-2,6-dione?
3-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-1-aminopiperidine-2,6-dione has a molecular weight of 505.58 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-1-aminopiperidine-2,6-dione is sourced from PubChem (CID 130312193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).