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

C46H45N3O4 — CID 158149303

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

5-[4-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butylamino]phenyl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one (PubChem CID 158149303) has the molecular formula C46H45N3O4 and a molecular weight of 703.88 g/mol. Its IUPAC name is 5-[4-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butylamino]phenyl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[4-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butylamino]phenyl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
• PubChem CID: 158149303
• Molecular Formula: C46H45N3O4
• Molecular Weight: 703.88 g/mol
• Exact Mass: 703.34
• IUPAC Name: 5-[4-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butylamino]phenyl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
• SMILES: C=C1CC[C@H](N2Cc3cc(-c4ccc(NCCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)cc4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C46H45N3O4/c1-30-9-24-43(45(51)48-30)49-29-36-27-34(14-22-42(36)46(49)52)31-10-16-37(17-11-31)47-25-5-6-26-53-39-19-12-33(13-20-39)44-40(32-7-3-2-4-8-32)21-15-35-28-38(50)18-23-41(35)44/h2-4,7-8,10-14,16-20,22-23,27-28,40,43-44,47,50H,1,5-6,9,15,21,24-26,29H2,(H,48,51)/t40-,43+,44+/m1/s1
• InChIKey: POYYWDJXSLKHSG-ANXVSDTMSA-N
• XLogP: 8.94
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.88
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[4-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butylamino]phenyl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one (CID 158149303) is 5-[4-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butylamino]phenyl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one.

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

The canonical SMILES for 5-[4-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butylamino]phenyl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one is C=C1CC[C@H](N2Cc3cc(-c4ccc(NCCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)cc4)ccc3C2=O)C(=O)N1.

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

The InChIKey is POYYWDJXSLKHSG-ANXVSDTMSA-N. The full InChI is InChI=1S/C46H45N3O4/c1-30-9-24-43(45(51)48-30)49-29-36-27-34(14-22-42(36)46(49)52)31-10-16-37(17-11-31)47-25-5-6-26-53-39-19-12-33(13-20-39)44-40(32-7-3-2-4-8-32)21-15-35-28-38(50)18-23-41(35)44/h2-4,7-8,10-14,16-20,22-23,27-28,40,43-44,47,50H,1,5-6,9,15,21,24-26,29H2,(H,48,51)/t40-,43+,44+/m1/s1.

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

5-[4-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butylamino]phenyl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one has a molecular weight of 703.88 g/mol, XLogP of 8.94, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butylamino]phenyl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 158149303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).