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

C47H52ClN5O7 — CID 150544984

IUPAC3-[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
SMILESO=C1CCC(N2Cc3c(NCCCCCC(=O)N4CCN(CCOc5ccc(C(=C(CCCl)c6ccc(O)cc6)c6ccc(O)cc6)cc5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C47H52ClN5O7/c48-23-22-38(32-8-14-35(54)15-9-32)45(33-10-16-36(55)17-11-33)34-12-18-37(19-13-34)60-30-29-51-25-27-52(28-26-51)44(57)7-2-1-3-24-49-41-6-4-5-39-40(41)31-53(47(39)59)42-20-21-43(56)50-46(42)58/h4-6,8-19,42,49,54-55H,1-3,7,20-31H2,(H,50,56,58)
InChIKeyIGRCZKLAHPVBKL-UHFFFAOYSA-N
MW834.41 g/mol
LogP6.64
Rot. Bonds17

About 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

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 (PubChem CID 150544984) has the molecular formula C47H52ClN5O7 and a molecular weight of 834.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID150544984
Molecular FormulaC47H52ClN5O7
Molecular Weight834.41 g/mol
Exact Mass833.36
IUPAC Name3-[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
SMILESO=C1CCC(N2Cc3c(NCCCCCC(=O)N4CCN(CCOc5ccc(C(=C(CCCl)c6ccc(O)cc6)c6ccc(O)cc6)cc5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C47H52ClN5O7/c48-23-22-38(32-8-14-35(54)15-9-32)45(33-10-16-36(55)17-11-33)34-12-18-37(19-13-34)60-30-29-51-25-27-52(28-26-51)44(57)7-2-1-3-24-49-41-6-4-5-39-40(41)31-53(47(39)59)42-20-21-43(56)50-46(42)58/h4-6,8-19,42,49,54-55H,1-3,7,20-31H2,(H,50,56,58)
InChIKeyIGRCZKLAHPVBKL-UHFFFAOYSA-N
XLogP6.64
TPSA151.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.41
LogP ≤ 56.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[[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 with MolForge

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Related Compounds

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
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-[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-[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
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
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
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
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
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
N'-[2-[4-(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 162700360

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCC(N2Cc3c(NCCCCCC(=O)N4CCN(CCOc5ccc(C(=C(CCCl)c6ccc(O)cc6)c6ccc(O)cc6)cc5)CC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is IGRCZKLAHPVBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52ClN5O7/c48-23-22-38(32-8-14-35(54)15-9-32)45(33-10-16-36(55)17-11-33)34-12-18-37(19-13-34)60-30-29-51-25-27-52(28-26-51)44(57)7-2-1-3-24-49-41-6-4-5-39-40(41)31-53(47(39)59)42-20-21-43(56)50-46(42)58/h4-6,8-19,42,49,54-55H,1-3,7,20-31H2,(H,50,56,58).
What are the key properties of 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?
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 has a molecular weight of 834.41 g/mol, XLogP of 6.64, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 150544984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).