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

C31H32N4O4 — CID 67334867

IUPAC3-[3-oxo-7-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(c6ccccc6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C31H32N4O4/c36-29-14-13-27(30(37)32-29)35-20-26-25(31(35)38)7-4-8-28(26)39-21-23-11-9-22(10-12-23)19-33-15-17-34(18-16-33)24-5-2-1-3-6-24/h1-12,27H,13-21H2,(H,32,36,37)
InChIKeyJPKXBLGZLCXVCV-UHFFFAOYSA-N
MW524.62 g/mol
LogP3.35
Rot. Bonds7

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

3-[3-oxo-7-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 67334867) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is 3-[3-oxo-7-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-7-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID67334867
Molecular FormulaC31H32N4O4
Molecular Weight524.62 g/mol
Exact Mass524.24
IUPAC Name3-[3-oxo-7-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(c6ccccc6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C31H32N4O4/c36-29-14-13-27(30(37)32-29)35-20-26-25(31(35)38)7-4-8-28(26)39-21-23-11-9-22(10-12-23)19-33-15-17-34(18-16-33)24-5-2-1-3-6-24/h1-12,27H,13-21H2,(H,32,36,37)
InChIKeyJPKXBLGZLCXVCV-UHFFFAOYSA-N
XLogP3.35
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 53.35
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-[3-oxo-7-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-7-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 67334867) is 3-[3-oxo-7-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-7-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-7-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(c6ccccc6)CC5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-7-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is JPKXBLGZLCXVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4/c36-29-14-13-27(30(37)32-29)35-20-26-25(31(35)38)7-4-8-28(26)39-21-23-11-9-22(10-12-23)19-33-15-17-34(18-16-33)24-5-2-1-3-6-24/h1-12,27H,13-21H2,(H,32,36,37).
What are the key properties of 3-[3-oxo-7-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-7-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 524.62 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-7-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 67334867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).