3-[7-[2-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C48H54ClN5O8 — CID 151227878

IUPAC3-[7-[2-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(NCCOCCOCCC(=O)N4CCN(CCOc5ccc(C(=C(CCCl)c6ccccc6)c6ccc(O)cc6)cc5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C48H54ClN5O8/c49-21-19-39(34-5-2-1-3-6-34)46(35-9-13-37(55)14-10-35)36-11-15-38(16-12-36)62-30-27-52-23-25-53(26-24-52)45(57)20-28-60-31-32-61-29-22-50-42-8-4-7-40-41(42)33-54(48(40)59)43-17-18-44(56)51-47(43)58/h1-16,43,50,55H,17-33H2,(H,51,56,58)
InChIKeyNNQOTMAQQIYZNF-UHFFFAOYSA-N
MW864.44 g/mol
LogP5.80
Rot. Bonds20

About 3-[7-[2-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 151227878) has the molecular formula C48H54ClN5O8 and a molecular weight of 864.44 g/mol. Its IUPAC name is 3-[7-[2-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[2-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID151227878
Molecular FormulaC48H54ClN5O8
Molecular Weight864.44 g/mol
Exact Mass863.37
IUPAC Name3-[7-[2-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(NCCOCCOCCC(=O)N4CCN(CCOc5ccc(C(=C(CCCl)c6ccccc6)c6ccc(O)cc6)cc5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C48H54ClN5O8/c49-21-19-39(34-5-2-1-3-6-34)46(35-9-13-37(55)14-10-35)36-11-15-38(16-12-36)62-30-27-52-23-25-53(26-24-52)45(57)20-28-60-31-32-61-29-22-50-42-8-4-7-40-41(42)33-54(48(40)59)43-17-18-44(56)51-47(43)58/h1-16,43,50,55H,17-33H2,(H,51,56,58)
InChIKeyNNQOTMAQQIYZNF-UHFFFAOYSA-N
XLogP5.80
TPSA149.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.44
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[7-[2-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[7-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 152659593
3-[7-[2-[2-[2-[2-[3-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 152679174
3-[7-[[6-[4-[2-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-6-oxohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 150544984
4-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-oxobutanamide
CID 152702716
3-[7-[[4-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-4-oxobutyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 150470368
3-[7-[[7-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 151191273
4-[[6-[4-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 175019212
N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylpropanamide
CID 151389906
2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione
CID 146566241
N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanamide
CID 172555991
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
N'-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide
CID 150940535

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[2-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 151227878) is 3-[7-[2-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[2-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[2-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(NCCOCCOCCC(=O)N4CCN(CCOc5ccc(C(=C(CCCl)c6ccccc6)c6ccc(O)cc6)cc5)CC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[2-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is NNQOTMAQQIYZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54ClN5O8/c49-21-19-39(34-5-2-1-3-6-34)46(35-9-13-37(55)14-10-35)36-11-15-38(16-12-36)62-30-27-52-23-25-53(26-24-52)45(57)20-28-60-31-32-61-29-22-50-42-8-4-7-40-41(42)33-54(48(40)59)43-17-18-44(56)51-47(43)58/h1-16,43,50,55H,17-33H2,(H,51,56,58).
What are the key properties of 3-[7-[2-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[2-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 864.44 g/mol, XLogP of 5.80, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 151227878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).