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

C44H47ClN4O5 — CID 146566332

IUPAC3-[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
SMILESCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCCCCN2CCN(c3cc(Cl)c4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccccc1
InChIInChI=1S/C44H47ClN4O5/c1-2-37(30-9-5-3-6-10-30)41(31-11-15-35(50)16-12-31)32-13-17-36(18-14-32)54-26-8-4-7-21-47-22-24-48(25-23-47)34-27-33-29-49(44(53)42(33)38(45)28-34)39-19-20-40(51)46-43(39)52/h3,5-6,9-18,27-28,39,50H,2,4,7-8,19-26,29H2,1H3,(H,46,51,52)/b41-37-
InChIKeyNVZDXLWJMBPWNV-PEBWWBBQSA-N
MW747.34 g/mol
LogP7.55
Rot. Bonds13

About 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

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 (PubChem CID 146566332) has the molecular formula C44H47ClN4O5 and a molecular weight of 747.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID146566332
Molecular FormulaC44H47ClN4O5
Molecular Weight747.34 g/mol
Exact Mass746.32
IUPAC Name3-[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
SMILESCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCCCCN2CCN(c3cc(Cl)c4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccccc1
InChIInChI=1S/C44H47ClN4O5/c1-2-37(30-9-5-3-6-10-30)41(31-11-15-35(50)16-12-31)32-13-17-36(18-14-32)54-26-8-4-7-21-47-22-24-48(25-23-47)34-27-33-29-49(44(53)42(33)38(45)28-34)39-19-20-40(51)46-43(39)52/h3,5-6,9-18,27-28,39,50H,2,4,7-8,19-26,29H2,1H3,(H,46,51,52)/b41-37-
InChIKeyNVZDXLWJMBPWNV-PEBWWBBQSA-N
XLogP7.55
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.34
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-[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
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-[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
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
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
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-[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
3-[6-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566530
3-[6-[[6-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566533
CID 166021099
CID 166021099

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCCCCN2CCN(c3cc(Cl)c4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is NVZDXLWJMBPWNV-PEBWWBBQSA-N. The full InChI is InChI=1S/C44H47ClN4O5/c1-2-37(30-9-5-3-6-10-30)41(31-11-15-35(50)16-12-31)32-13-17-36(18-14-32)54-26-8-4-7-21-47-22-24-48(25-23-47)34-27-33-29-49(44(53)42(33)38(45)28-34)39-19-20-40(51)46-43(39)52/h3,5-6,9-18,27-28,39,50H,2,4,7-8,19-26,29H2,1H3,(H,46,51,52)/b41-37-.
What are the key properties of 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?
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 has a molecular weight of 747.34 g/mol, XLogP of 7.55, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146566332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).