2-[(3S)-2-hydroxy-6-oxopiperidin-3-yl]-5-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3H-isoindol-1-one

C44H50N4O5 — CID 154964175

IUPAC2-[(3S)-2-hydroxy-6-oxopiperidin-3-yl]-5-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3H-isoindol-1-one
SMILESCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCCCCN2CCN(c3ccc4c(c3)CN([C@H]3CCC(=O)NC3O)C4=O)CC2)cc1)c1ccccc1
InChIInChI=1S/C44H50N4O5/c1-2-38(31-9-5-3-6-10-31)42(32-11-16-36(49)17-12-32)33-13-18-37(19-14-33)53-28-8-4-7-23-46-24-26-47(27-25-46)35-15-20-39-34(29-35)30-48(44(39)52)40-21-22-41(50)45-43(40)51/h3,5-6,9-20,29,40,43,49,51H,2,4,7-8,21-28,30H2,1H3,(H,45,50)/b42-38-/t40-,43?/m0/s1
InChIKeyJNBIPWUOJSKOHZ-YAYYESSGSA-N
MW714.91 g/mol
LogP6.69
Rot. Bonds13

About 2-[(3S)-2-hydroxy-6-oxopiperidin-3-yl]-5-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3H-isoindol-1-one

2-[(3S)-2-hydroxy-6-oxopiperidin-3-yl]-5-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3H-isoindol-1-one (PubChem CID 154964175) has the molecular formula C44H50N4O5 and a molecular weight of 714.91 g/mol. Its IUPAC name is 2-[(3S)-2-hydroxy-6-oxopiperidin-3-yl]-5-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3S)-2-hydroxy-6-oxopiperidin-3-yl]-5-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3H-isoindol-1-one
PubChem CID154964175
Molecular FormulaC44H50N4O5
Molecular Weight714.91 g/mol
Exact Mass714.38
IUPAC Name2-[(3S)-2-hydroxy-6-oxopiperidin-3-yl]-5-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3H-isoindol-1-one
SMILESCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCCCCN2CCN(c3ccc4c(c3)CN([C@H]3CCC(=O)NC3O)C4=O)CC2)cc1)c1ccccc1
InChIInChI=1S/C44H50N4O5/c1-2-38(31-9-5-3-6-10-31)42(32-11-16-36(49)17-12-32)33-13-18-37(19-14-33)53-28-8-4-7-23-46-24-26-47(27-25-46)35-15-20-39-34(29-35)30-48(44(39)52)40-21-22-41(50)45-43(40)51/h3,5-6,9-20,29,40,43,49,51H,2,4,7-8,21-28,30H2,1H3,(H,45,50)/b42-38-/t40-,43?/m0/s1
InChIKeyJNBIPWUOJSKOHZ-YAYYESSGSA-N
XLogP6.69
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.91
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[4-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566239
formic acid;3-[6-[4-[5-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175155246
3-[6-[4-[5-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione
CID 146566602
3-[6-[5-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]-1,5-diazocan-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154964161
3-[6-[7-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566415
2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]isoindole-1,3-dione
CID 146566281
3-[4-chloro-6-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566332
3-[6-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566176
3-[6-[4-[3-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566327
CID 166021099
CID 166021099
(3S)-3-[6-[4-[2-[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146567083
3-[6-[4-[[1-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566193

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-hydroxy-6-oxopiperidin-3-yl]-5-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(3S)-2-hydroxy-6-oxopiperidin-3-yl]-5-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3H-isoindol-1-one (CID 154964175) is 2-[(3S)-2-hydroxy-6-oxopiperidin-3-yl]-5-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3S)-2-hydroxy-6-oxopiperidin-3-yl]-5-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(3S)-2-hydroxy-6-oxopiperidin-3-yl]-5-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3H-isoindol-1-one is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCCCCN2CCN(c3ccc4c(c3)CN([C@H]3CCC(=O)NC3O)C4=O)CC2)cc1)c1ccccc1.
What is the InChIKey of 2-[(3S)-2-hydroxy-6-oxopiperidin-3-yl]-5-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3H-isoindol-1-one?
The InChIKey is JNBIPWUOJSKOHZ-YAYYESSGSA-N. The full InChI is InChI=1S/C44H50N4O5/c1-2-38(31-9-5-3-6-10-31)42(32-11-16-36(49)17-12-32)33-13-18-37(19-14-33)53-28-8-4-7-23-46-24-26-47(27-25-46)35-15-20-39-34(29-35)30-48(44(39)52)40-21-22-41(50)45-43(40)51/h3,5-6,9-20,29,40,43,49,51H,2,4,7-8,21-28,30H2,1H3,(H,45,50)/b42-38-/t40-,43?/m0/s1.
What are the key properties of 2-[(3S)-2-hydroxy-6-oxopiperidin-3-yl]-5-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3H-isoindol-1-one?
2-[(3S)-2-hydroxy-6-oxopiperidin-3-yl]-5-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3H-isoindol-1-one has a molecular weight of 714.91 g/mol, XLogP of 6.69, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-hydroxy-6-oxopiperidin-3-yl]-5-[4-[5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3H-isoindol-1-one is sourced from PubChem (CID 154964175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).