5-[3-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]oxypropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

C46H49N3O6 — CID 161187918

About 5-[3-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]oxypropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]oxypropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 161187918) has the molecular formula C46H49N3O6 and a molecular weight of 739.91 g/mol. Its IUPAC name is 5-[3-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]oxypropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]oxypropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 161187918
• Molecular Formula: C46H49N3O6
• Molecular Weight: 739.91 g/mol
• Exact Mass: 739.36
• IUPAC Name: 5-[3-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]oxypropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3ccc(CCCOC4CCN(CCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C46H49N3O6/c1-30-9-20-42(44(51)47-30)49-45(52)40-17-10-31(28-41(40)46(49)53)6-5-26-54-37-21-23-48(24-22-37)25-27-55-36-15-11-33(12-16-36)43-38(32-7-3-2-4-8-32)18-13-34-29-35(50)14-19-39(34)43/h2-4,7-8,10-12,14-17,19,28-29,37-38,42-43,50H,1,5-6,9,13,18,20-27H2,(H,47,51)/t38-,42?,43+/m1/s1
• InChIKey: VSJKRJHIPQAEGD-ZBPJZUHLSA-N
• XLogP: 7.14
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.91
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]oxypropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]oxypropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 161187918) is 5-[3-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]oxypropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[3-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]oxypropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[3-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]oxypropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(CCCOC4CCN(CCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[3-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]oxypropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is VSJKRJHIPQAEGD-ZBPJZUHLSA-N. The full InChI is InChI=1S/C46H49N3O6/c1-30-9-20-42(44(51)47-30)49-45(52)40-17-10-31(28-41(40)46(49)53)6-5-26-54-37-21-23-48(24-22-37)25-27-55-36-15-11-33(12-16-36)43-38(32-7-3-2-4-8-32)18-13-34-29-35(50)14-19-39(34)43/h2-4,7-8,10-12,14-17,19,28-29,37-38,42-43,50H,1,5-6,9,13,18,20-27H2,(H,47,51)/t38-,42?,43+/m1/s1.

What are the key properties of 5-[3-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]oxypropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

5-[3-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]oxypropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 739.91 g/mol, XLogP of 7.14, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]oxypropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 161187918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).