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

C47H53N3O4 — CID 158755950

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

5-[4-[4-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]butyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one (PubChem CID 158755950) has the molecular formula C47H53N3O4 and a molecular weight of 723.96 g/mol. Its IUPAC name is 5-[4-[4-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]butyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[4-[4-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]butyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one
• PubChem CID: 158755950
• Molecular Formula: C47H53N3O4
• Molecular Weight: 723.96 g/mol
• Exact Mass: 723.40
• IUPAC Name: 5-[4-[4-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]butyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one
• SMILES: C=C1CCC(N2Cc3cc(CCCCN4CCN(CCOc5ccc([C@H]6c7ccc(O)cc7CC[C@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)C1
• InChI: InChI=1S/C47H53N3O4/c1-33-10-21-44(45(52)29-33)50-32-38-30-34(11-18-43(38)47(50)53)7-5-6-22-48-23-25-49(26-24-48)27-28-54-40-16-12-36(13-17-40)46-41(35-8-3-2-4-9-35)19-14-37-31-39(51)15-20-42(37)46/h2-4,8-9,11-13,15-18,20,30-31,41,44,46,51H,1,5-7,10,14,19,21-29,32H2/t41-,44?,46+/m0/s1
• InChIKey: NGYWPMWZRJSBMC-QVFIXBOYSA-N
• XLogP: 7.91
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.96
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[4-[4-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]butyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one (CID 158755950) is 5-[4-[4-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]butyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one.

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

The canonical SMILES for 5-[4-[4-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]butyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(CCCCN4CCN(CCOc5ccc([C@H]6c7ccc(O)cc7CC[C@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)C1.

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

The InChIKey is NGYWPMWZRJSBMC-QVFIXBOYSA-N. The full InChI is InChI=1S/C47H53N3O4/c1-33-10-21-44(45(52)29-33)50-32-38-30-34(11-18-43(38)47(50)53)7-5-6-22-48-23-25-49(26-24-48)27-28-54-40-16-12-36(13-17-40)46-41(35-8-3-2-4-9-35)19-14-37-31-39(51)15-20-42(37)46/h2-4,8-9,11-13,15-18,20,30-31,41,44,46,51H,1,5-7,10,14,19,21-29,32H2/t41-,44?,46+/m0/s1.

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

5-[4-[4-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]butyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one has a molecular weight of 723.96 g/mol, XLogP of 7.91, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]butyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one is sourced from PubChem (CID 158755950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).