(3S)-3-[6-[[7-[2-[4-[[2-(4-methylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C51H49N3O7S — CID 160646716

About (3S)-3-[6-[[7-[2-[4-[[2-(4-methylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[[7-[2-[4-[[2-(4-methylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 160646716) has the molecular formula C51H49N3O7S and a molecular weight of 848.03 g/mol. Its IUPAC name is (3S)-3-[6-[[7-[2-[4-[[2-(4-methylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[[7-[2-[4-[[2-(4-methylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 160646716
• Molecular Formula: C51H49N3O7S
• Molecular Weight: 848.03 g/mol
• Exact Mass: 847.33
• IUPAC Name: (3S)-3-[6-[[7-[2-[4-[[2-(4-methylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1ccc(-c2sc3cc(OCc4ccccc4)ccc3c2Oc2ccc(OCCN3CCC4(CC3)CC(Oc3ccc5c(c3)CN([C@H]3CCC(=O)NC3=O)C5=O)C4)cc2)cc1
• InChI: InChI=1S/C51H49N3O7S/c1-33-7-9-35(10-8-33)48-47(43-18-15-39(28-45(43)62-48)59-32-34-5-3-2-4-6-34)61-38-13-11-37(12-14-38)58-26-25-53-23-21-51(22-24-53)29-41(30-51)60-40-16-17-42-36(27-40)31-54(50(42)57)44-19-20-46(55)52-49(44)56/h2-18,27-28,41,44H,19-26,29-32H2,1H3,(H,52,55,56)/t44-/m0/s1
• InChIKey: CSYACDOWQUNFAV-SJARJILFSA-N
• XLogP: 9.71
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.03
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[[7-[2-[4-[[2-(4-methylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-[[7-[2-[4-[[2-(4-methylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 160646716) is (3S)-3-[6-[[7-[2-[4-[[2-(4-methylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[6-[[7-[2-[4-[[2-(4-methylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-[[7-[2-[4-[[2-(4-methylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1ccc(-c2sc3cc(OCc4ccccc4)ccc3c2Oc2ccc(OCCN3CCC4(CC3)CC(Oc3ccc5c(c3)CN([C@H]3CCC(=O)NC3=O)C5=O)C4)cc2)cc1.

What is the InChIKey of (3S)-3-[6-[[7-[2-[4-[[2-(4-methylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is CSYACDOWQUNFAV-SJARJILFSA-N. The full InChI is InChI=1S/C51H49N3O7S/c1-33-7-9-35(10-8-33)48-47(43-18-15-39(28-45(43)62-48)59-32-34-5-3-2-4-6-34)61-38-13-11-37(12-14-38)58-26-25-53-23-21-51(22-24-53)29-41(30-51)60-40-16-17-42-36(27-40)31-54(50(42)57)44-19-20-46(55)52-49(44)56/h2-18,27-28,41,44H,19-26,29-32H2,1H3,(H,52,55,56)/t44-/m0/s1.

What are the key properties of (3S)-3-[6-[[7-[2-[4-[[2-(4-methylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[6-[[7-[2-[4-[[2-(4-methylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 848.03 g/mol, XLogP of 9.71, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[[7-[2-[4-[[2-(4-methylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 160646716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).