5-[[1-[[1-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-3-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C48H53N5O7 — CID 170157784

About 5-[[1-[[1-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-3-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[1-[[1-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-3-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 170157784) has the molecular formula C48H53N5O7 and a molecular weight of 811.98 g/mol. Its IUPAC name is 5-[[1-[[1-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-3-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[1-[[1-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-3-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 170157784
• Molecular Formula: C48H53N5O7
• Molecular Weight: 811.98 g/mol
• Exact Mass: 811.39
• IUPAC Name: 5-[[1-[[1-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-3-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(OCCN2CCC(CN3CCCC(Nc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)cc1)c1ccc(O)cc1
• InChI: InChI=1S/C48H53N5O7/c1-2-40(32-5-12-37(54)13-6-32)45(33-7-14-38(55)15-8-33)34-9-16-39(17-10-34)60-27-26-51-24-21-31(22-25-51)29-52-23-3-4-36(30-52)49-35-11-18-41-42(28-35)48(59)53(47(41)58)43-19-20-44(56)50-46(43)57/h5-18,28,31,36,43,49,54-55H,2-4,19-27,29-30H2,1H3,(H,50,56,57)
• InChIKey: TWQHUHPPKFZRAO-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 151.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.98
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[1-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-3-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[[1-[[1-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-3-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 170157784) is 5-[[1-[[1-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-3-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[[1-[[1-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-3-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[[1-[[1-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-3-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CCC(=C(c1ccc(O)cc1)c1ccc(OCCN2CCC(CN3CCCC(Nc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)cc1)c1ccc(O)cc1.

What is the InChIKey of 5-[[1-[[1-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-3-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is TWQHUHPPKFZRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53N5O7/c1-2-40(32-5-12-37(54)13-6-32)45(33-7-14-38(55)15-8-33)34-9-16-39(17-10-34)60-27-26-51-24-21-31(22-25-51)29-52-23-3-4-36(30-52)49-35-11-18-41-42(28-35)48(59)53(47(41)58)43-19-20-44(56)50-46(43)57/h5-18,28,31,36,43,49,54-55H,2-4,19-27,29-30H2,1H3,(H,50,56,57).

What are the key properties of 5-[[1-[[1-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-3-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[[1-[[1-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-3-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 811.98 g/mol, XLogP of 6.54, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[1-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-3-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 170157784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).