2-[6-[[1-[[1-[2-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-3-yl]amino]-2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

C50H56ClN5O7 — CID 170157101

About 2-[6-[[1-[[1-[2-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-3-yl]amino]-2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

2-[6-[[1-[[1-[2-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-3-yl]amino]-2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 170157101) has the molecular formula C50H56ClN5O7 and a molecular weight of 874.48 g/mol. Its IUPAC name is 2-[6-[[1-[[1-[2-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-3-yl]amino]-2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

• Compound Name: 2-[6-[[1-[[1-[2-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-3-yl]amino]-2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
• PubChem CID: 170157101
• Molecular Formula: C50H56ClN5O7
• Molecular Weight: 874.48 g/mol
• Exact Mass: 873.39
• IUPAC Name: 2-[6-[[1-[[1-[2-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-3-yl]amino]-2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
• SMILES: O=CC(=O)C1c2cc(NC3CCCN(CC4CCN(CCOc5ccc(C(=C(CCCl)c6ccc(O)cc6)c6ccc(O)cc6)cc5)CC4)C3)ccc2CN1C1CCC(=O)NC1=O
• InChI: InChI=1S/C50H56ClN5O7/c51-22-19-43(34-4-11-40(58)12-5-34)48(35-6-13-41(59)14-7-35)36-8-15-42(16-9-36)63-27-26-54-24-20-33(21-25-54)29-55-23-1-2-39(31-55)52-38-10-3-37-30-56(45-17-18-47(61)53-50(45)62)49(44(37)28-38)46(60)32-57/h3-16,28,32-33,39,45,49,52,58-59H,1-2,17-27,29-31H2,(H,53,61,62)
• InChIKey: PZPKWUITAANIOZ-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 151.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.48
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[6-[[1-[[1-[2-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-3-yl]amino]-2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 170157101) is 2-[6-[[1-[[1-[2-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-3-yl]amino]-2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

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

The canonical SMILES for 2-[6-[[1-[[1-[2-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-3-yl]amino]-2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is O=CC(=O)C1c2cc(NC3CCCN(CC4CCN(CCOc5ccc(C(=C(CCCl)c6ccc(O)cc6)c6ccc(O)cc6)cc5)CC4)C3)ccc2CN1C1CCC(=O)NC1=O.

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

The InChIKey is PZPKWUITAANIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56ClN5O7/c51-22-19-43(34-4-11-40(58)12-5-34)48(35-6-13-41(59)14-7-35)36-8-15-42(16-9-36)63-27-26-54-24-20-33(21-25-54)29-55-23-1-2-39(31-55)52-38-10-3-37-30-56(45-17-18-47(61)53-50(45)62)49(44(37)28-38)46(60)32-57/h3-16,28,32-33,39,45,49,52,58-59H,1-2,17-27,29-31H2,(H,53,61,62).

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

2-[6-[[1-[[1-[2-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-3-yl]amino]-2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 874.48 g/mol, XLogP of 6.78, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[1-[[1-[2-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperidin-4-yl]methyl]piperidin-3-yl]amino]-2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 170157101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).