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

C45H50N4O4 — CID 160809382

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

5-[4-[5-[3-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 160809382) has the molecular formula C45H50N4O4 and a molecular weight of 710.92 g/mol. Its IUPAC name is 5-[4-[5-[3-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[4-[5-[3-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 160809382
• Molecular Formula: C45H50N4O4
• Molecular Weight: 710.92 g/mol
• Exact Mass: 710.38
• IUPAC Name: 5-[4-[5-[3-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• SMILES: C=C1CCC(N2Cc3cc(N4CCN(CCCCCOc5cccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)c5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C45H50N4O4/c1-31-13-20-42(44(51)46-31)49-30-35-27-36(15-18-41(35)45(49)52)48-24-22-47(23-25-48)21-6-3-7-26-53-38-12-8-11-34(29-38)43-39(32-9-4-2-5-10-32)17-14-33-28-37(50)16-19-40(33)43/h2,4-5,8-12,15-16,18-19,27-29,39,42-43,50H,1,3,6-7,13-14,17,20-26,30H2,(H,46,51)/t39-,42?,43+/m1/s1
• InChIKey: MTCOUYMYSUZKMB-QUJBWPCRSA-N
• XLogP: 7.37
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.92
LogP ≤ 5	7.37
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-[4-[5-[3-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The IUPAC name of 5-[4-[5-[3-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 160809382) is 5-[4-[5-[3-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

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

The canonical SMILES for 5-[4-[5-[3-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(N4CCN(CCCCCOc5cccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)c5)CC4)ccc3C2=O)C(=O)N1.

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

The InChIKey is MTCOUYMYSUZKMB-QUJBWPCRSA-N. The full InChI is InChI=1S/C45H50N4O4/c1-31-13-20-42(44(51)46-31)49-30-35-27-36(15-18-41(35)45(49)52)48-24-22-47(23-25-48)21-6-3-7-26-53-38-12-8-11-34(29-38)43-39(32-9-4-2-5-10-32)17-14-33-28-37(50)16-19-40(33)43/h2,4-5,8-12,15-16,18-19,27-29,39,42-43,50H,1,3,6-7,13-14,17,20-26,30H2,(H,46,51)/t39-,42?,43+/m1/s1.

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

5-[4-[5-[3-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 710.92 g/mol, XLogP of 7.37, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[5-[3-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 160809382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).