5-[3-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C46H48ClN5O5 — CID 175421950

About 5-[3-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 175421950) has the molecular formula C46H48ClN5O5 and a molecular weight of 786.37 g/mol. Its IUPAC name is 5-[3-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 175421950
• Molecular Formula: C46H48ClN5O5
• Molecular Weight: 786.37 g/mol
• Exact Mass: 785.33
• IUPAC Name: 5-[3-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCCC(NCC5CCN(c6ccc(C(=C(CCCl)c7ccccc7)c7ccc(O)cc7)cc6)CC5)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C46H48ClN5O5/c47-23-20-38(31-5-2-1-3-6-31)43(33-10-15-37(53)16-11-33)32-8-12-35(13-9-32)50-25-21-30(22-26-50)28-48-34-7-4-24-51(29-34)36-14-17-39-40(27-36)46(57)52(45(39)56)41-18-19-42(54)49-44(41)55/h1-3,5-6,8-17,27,30,34,41,48,53H,4,7,18-26,28-29H2,(H,49,54,55)
• InChIKey: VCVBSFBIYZRGSR-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 122.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.37
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
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 5-[3-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 175421950) is 5-[3-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[3-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[3-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCCC(NCC5CCN(c6ccc(C(=C(CCCl)c7ccccc7)c7ccc(O)cc7)cc6)CC5)C4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[3-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is VCVBSFBIYZRGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48ClN5O5/c47-23-20-38(31-5-2-1-3-6-31)43(33-10-15-37(53)16-11-33)32-8-12-35(13-9-32)50-25-21-30(22-26-50)28-48-34-7-4-24-51(29-34)36-14-17-39-40(27-36)46(57)52(45(39)56)41-18-19-42(54)49-44(41)55/h1-3,5-6,8-17,27,30,34,41,48,53H,4,7,18-26,28-29H2,(H,49,54,55).

What are the key properties of 5-[3-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[3-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 786.37 g/mol, XLogP of 6.86, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 175421950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).