3-[6-[4-[2-[4-[6-hydroxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H45N5O7 — CID 171058164

About 3-[6-[4-[2-[4-[6-hydroxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[2-[4-[6-hydroxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171058164) has the molecular formula C46H45N5O7 and a molecular weight of 779.89 g/mol. Its IUPAC name is 3-[6-[4-[2-[4-[6-hydroxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[2-[4-[6-hydroxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171058164
• Molecular Formula: C46H45N5O7
• Molecular Weight: 779.89 g/mol
• Exact Mass: 779.33
• IUPAC Name: 3-[6-[4-[2-[4-[6-hydroxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(N4CCN(CCOc5ccc(Oc6c(-c7ccc(C(=O)N8CCCC8)cc7)ccc7cc(O)ccc67)cc5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C46H45N5O7/c52-35-9-16-39-32(28-35)7-14-38(30-3-5-31(6-4-30)45(55)50-19-1-2-20-50)43(39)58-37-12-10-36(11-13-37)57-26-25-48-21-23-49(24-22-48)34-8-15-40-33(27-34)29-51(46(40)56)41-17-18-42(53)47-44(41)54/h3-16,27-28,41,52H,1-2,17-26,29H2,(H,47,53,54)
• InChIKey: KLRAUQRZUSHRIH-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 131.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.89
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
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 3-[6-[4-[2-[4-[6-hydroxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[2-[4-[6-hydroxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171058164) is 3-[6-[4-[2-[4-[6-hydroxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[2-[4-[6-hydroxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[2-[4-[6-hydroxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(CCOc5ccc(Oc6c(-c7ccc(C(=O)N8CCCC8)cc7)ccc7cc(O)ccc67)cc5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[4-[2-[4-[6-hydroxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is KLRAUQRZUSHRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45N5O7/c52-35-9-16-39-32(28-35)7-14-38(30-3-5-31(6-4-30)45(55)50-19-1-2-20-50)43(39)58-37-12-10-36(11-13-37)57-26-25-48-21-23-49(24-22-48)34-8-15-40-33(27-34)29-51(46(40)56)41-17-18-42(53)47-44(41)54/h3-16,27-28,41,52H,1-2,17-26,29H2,(H,47,53,54).

What are the key properties of 3-[6-[4-[2-[4-[6-hydroxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[2-[4-[6-hydroxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 779.89 g/mol, XLogP of 6.20, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[2-[4-[6-hydroxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171058164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).