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

C46H44N6O6 — CID 159381888

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

5-[2-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 159381888) has the molecular formula C46H44N6O6 and a molecular weight of 776.89 g/mol. Its IUPAC name is 5-[2-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 159381888
• Molecular Formula: C46H44N6O6
• Molecular Weight: 776.89 g/mol
• Exact Mass: 776.33
• IUPAC Name: 5-[2-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3ccc(Oc4cnc(N5CCN(CCOc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)nc4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C46H44N6O6/c1-29-7-18-41(43(54)49-29)52-44(55)39-17-14-35(26-40(39)45(52)56)58-36-27-47-46(48-28-36)51-21-19-50(20-22-51)23-24-57-34-12-8-31(9-13-34)42-37(30-5-3-2-4-6-30)15-10-32-25-33(53)11-16-38(32)42/h2-6,8-9,11-14,16-17,25-28,37,41-42,53H,1,7,10,15,18-24H2,(H,49,54)/t37-,41?,42+/m1/s1
• InChIKey: WWHCFUMFRVIMFP-NGHSKDACSA-N
• XLogP: 6.43
• TPSA: 137.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.89
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[2-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 159381888) is 5-[2-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 5-[2-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(Oc4cnc(N5CCN(CCOc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)nc4)cc3C2=O)C(=O)N1.

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

The InChIKey is WWHCFUMFRVIMFP-NGHSKDACSA-N. The full InChI is InChI=1S/C46H44N6O6/c1-29-7-18-41(43(54)49-29)52-44(55)39-17-14-35(26-40(39)45(52)56)58-36-27-47-46(48-28-36)51-21-19-50(20-22-51)23-24-57-34-12-8-31(9-13-34)42-37(30-5-3-2-4-6-30)15-10-32-25-33(53)11-16-38(32)42/h2-6,8-9,11-14,16-17,25-28,37,41-42,53H,1,7,10,15,18-24H2,(H,49,54)/t37-,41?,42+/m1/s1.

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

5-[2-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 776.89 g/mol, XLogP of 6.43, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 159381888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).