6-[2-[3-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

C48H48ClN5O6 — CID 171719922

About 6-[2-[3-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

6-[2-[3-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (PubChem CID 171719922) has the molecular formula C48H48ClN5O6 and a molecular weight of 826.39 g/mol. Its IUPAC name is 6-[2-[3-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 6-[2-[3-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• PubChem CID: 171719922
• Molecular Formula: C48H48ClN5O6
• Molecular Weight: 826.39 g/mol
• Exact Mass: 825.33
• IUPAC Name: 6-[2-[3-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cc4c(cc3C2=O)CN(C(=O)CN2CCC3(CC2)CCN(c2ccc(/C(=C(/CCCl)c5ccccc5)c5ccc(O)cc5)cc2)CC3)C4)C(=O)N1
• InChI: InChI=1S/C48H48ClN5O6/c49-21-16-38(31-4-2-1-3-5-31)44(33-8-12-37(55)13-9-33)32-6-10-36(11-7-32)52-24-19-48(20-25-52)17-22-51(23-18-48)30-43(57)53-28-34-26-39-40(27-35(34)29-53)47(60)54(46(39)59)41-14-15-42(56)50-45(41)58/h1-13,26-27,41,55H,14-25,28-30H2,(H,50,56,58)/b44-38+
• InChIKey: HTXNJDYKIINCTB-PDHICSTQSA-N
• XLogP: 6.61
• TPSA: 130.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.39
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The IUPAC name of 6-[2-[3-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (CID 171719922) is 6-[2-[3-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

What is the SMILES notation for 6-[2-[3-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The canonical SMILES for 6-[2-[3-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cc4c(cc3C2=O)CN(C(=O)CN2CCC3(CC2)CCN(c2ccc(/C(=C(/CCCl)c5ccccc5)c5ccc(O)cc5)cc2)CC3)C4)C(=O)N1.

What is the InChIKey of 6-[2-[3-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The InChIKey is HTXNJDYKIINCTB-PDHICSTQSA-N. The full InChI is InChI=1S/C48H48ClN5O6/c49-21-16-38(31-4-2-1-3-5-31)44(33-8-12-37(55)13-9-33)32-6-10-36(11-7-32)52-24-19-48(20-25-52)17-22-51(23-18-48)30-43(57)53-28-34-26-39-40(27-35(34)29-53)47(60)54(46(39)59)41-14-15-42(56)50-45(41)58/h1-13,26-27,41,55H,14-25,28-30H2,(H,50,56,58)/b44-38+.

What are the key properties of 6-[2-[3-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

6-[2-[3-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione has a molecular weight of 826.39 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is sourced from PubChem (CID 171719922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).