5-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]ethoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one

C40H40N2O6 — CID 158149301

About 5-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]ethoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one

5-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]ethoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one (PubChem CID 158149301) has the molecular formula C40H40N2O6 and a molecular weight of 644.77 g/mol. Its IUPAC name is 5-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]ethoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]ethoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
• PubChem CID: 158149301
• Molecular Formula: C40H40N2O6
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.29
• IUPAC Name: 5-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]ethoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
• SMILES: C=C1CC[C@H](N2Cc3cc(OCCOCCOc4ccc([C@@H]5c6ccc(O)cc6CC[C@@H]5c5ccccc5)cc4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C40H40N2O6/c1-26-7-18-37(39(44)41-26)42-25-30-24-33(14-17-36(30)40(42)45)48-22-20-46-19-21-47-32-12-8-28(9-13-32)38-34(27-5-3-2-4-6-27)15-10-29-23-31(43)11-16-35(29)38/h2-6,8-9,11-14,16-17,23-24,34,37-38,43H,1,7,10,15,18-22,25H2,(H,41,44)/t34-,37+,38+/m1/s1
• InChIKey: RKLNLDHAAPONJC-FTMYYPKXSA-N
• XLogP: 6.48
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]ethoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one?

The IUPAC name of 5-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]ethoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one (CID 158149301) is 5-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]ethoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one.

What is the SMILES notation for 5-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]ethoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one?

The canonical SMILES for 5-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]ethoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one is C=C1CC[C@H](N2Cc3cc(OCCOCCOc4ccc([C@@H]5c6ccc(O)cc6CC[C@@H]5c5ccccc5)cc4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 5-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]ethoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one?

The InChIKey is RKLNLDHAAPONJC-FTMYYPKXSA-N. The full InChI is InChI=1S/C40H40N2O6/c1-26-7-18-37(39(44)41-26)42-25-30-24-33(14-17-36(30)40(42)45)48-22-20-46-19-21-47-32-12-8-28(9-13-32)38-34(27-5-3-2-4-6-27)15-10-29-23-31(43)11-16-35(29)38/h2-6,8-9,11-14,16-17,23-24,34,37-38,43H,1,7,10,15,18-22,25H2,(H,41,44)/t34-,37+,38+/m1/s1.

What are the key properties of 5-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]ethoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one?

5-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]ethoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one has a molecular weight of 644.77 g/mol, XLogP of 6.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]ethoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 158149301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).