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

C26H30N4O4 — CID 67334120

IUPAC3-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)CC1
InChIInChI=1S/C26H30N4O4/c1-28-11-13-29(14-12-28)15-18-5-7-19(8-6-18)17-34-23-4-2-3-20-21(23)16-30(26(20)33)22-9-10-24(31)27-25(22)32/h2-8,22H,9-17H2,1H3,(H,27,31,32)
InChIKeyGPZBQVIQHPNOAY-UHFFFAOYSA-N
MW462.55 g/mol
LogP1.77
Rot. Bonds6

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

3-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 67334120) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID67334120
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name3-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)CC1
InChIInChI=1S/C26H30N4O4/c1-28-11-13-29(14-12-28)15-18-5-7-19(8-6-18)17-34-23-4-2-3-20-21(23)16-30(26(20)33)22-9-10-24(31)27-25(22)32/h2-8,22H,9-17H2,1H3,(H,27,31,32)
InChIKeyGPZBQVIQHPNOAY-UHFFFAOYSA-N
XLogP1.77
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 67334120) is 3-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)CC1.
What is the InChIKey of 3-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GPZBQVIQHPNOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-28-11-13-29(14-12-28)15-18-5-7-19(8-6-18)17-34-23-4-2-3-20-21(23)16-30(26(20)33)22-9-10-24(31)27-25(22)32/h2-8,22H,9-17H2,1H3,(H,27,31,32).
What are the key properties of 3-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 462.55 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 67334120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).