3-[6-[[4-[bis(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C31H31FN4O5 — CID 171829035

IUPAC3-[6-[[4-[bis(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CCN(C(c5ccc(O)cc5)c5ccc(O)cc5)CC4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C31H31FN4O5/c32-26-16-25-21(18-36(31(25)41)27-9-10-28(39)33-30(27)40)15-22(26)17-34-11-13-35(14-12-34)29(19-1-5-23(37)6-2-19)20-3-7-24(38)8-4-20/h1-8,15-16,27,29,37-38H,9-14,17-18H2,(H,33,39,40)
InChIKeyDISGIEQSCPGRIS-UHFFFAOYSA-N
MW558.61 g/mol
LogP2.91
Rot. Bonds6

About 3-[6-[[4-[bis(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[4-[bis(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171829035) has the molecular formula C31H31FN4O5 and a molecular weight of 558.61 g/mol. Its IUPAC name is 3-[6-[[4-[bis(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[4-[bis(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171829035
Molecular FormulaC31H31FN4O5
Molecular Weight558.61 g/mol
Exact Mass558.23
IUPAC Name3-[6-[[4-[bis(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CCN(C(c5ccc(O)cc5)c5ccc(O)cc5)CC4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C31H31FN4O5/c32-26-16-25-21(18-36(31(25)41)27-9-10-28(39)33-30(27)40)15-22(26)17-34-11-13-35(14-12-34)29(19-1-5-23(37)6-2-19)20-3-7-24(38)8-4-20/h1-8,15-16,27,29,37-38H,9-14,17-18H2,(H,33,39,40)
InChIKeyDISGIEQSCPGRIS-UHFFFAOYSA-N
XLogP2.91
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171829262
3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171829177
3-(6-ethyl-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-methylpropane
CID 170639310
3-[6-[[4-(dipyridin-4-ylmethyl)piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171829038
N-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3-hydroxybenzamide
CID 177262491
3-[6-[1-[(2-chlorothiophen-3-yl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309755
3-[5-fluoro-6-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310239
3-[5-fluoro-6-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309648
3-[6-[[(1S,4S)-5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171829297
3-[3-oxo-6-[[4-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171829305
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171829268

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[bis(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[4-[bis(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171829035) is 3-[6-[[4-[bis(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[4-[bis(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[4-[bis(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CN4CCN(C(c5ccc(O)cc5)c5ccc(O)cc5)CC4)c(F)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[[4-[bis(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DISGIEQSCPGRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O5/c32-26-16-25-21(18-36(31(25)41)27-9-10-28(39)33-30(27)40)15-22(26)17-34-11-13-35(14-12-34)29(19-1-5-23(37)6-2-19)20-3-7-24(38)8-4-20/h1-8,15-16,27,29,37-38H,9-14,17-18H2,(H,33,39,40).
What are the key properties of 3-[6-[[4-[bis(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[4-[bis(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 558.61 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-[bis(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171829035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).