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

C48H55N3O4 — CID 159665458

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

5-[2-[4-[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butyl]-1,4-diazepan-1-yl]ethyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one (PubChem CID 159665458) has the molecular formula C48H55N3O4 and a molecular weight of 737.99 g/mol. Its IUPAC name is 5-[2-[4-[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butyl]-1,4-diazepan-1-yl]ethyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[2-[4-[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butyl]-1,4-diazepan-1-yl]ethyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one
• PubChem CID: 159665458
• Molecular Formula: C48H55N3O4
• Molecular Weight: 737.99 g/mol
• Exact Mass: 737.42
• IUPAC Name: 5-[2-[4-[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butyl]-1,4-diazepan-1-yl]ethyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one
• SMILES: C=C1CCC(N2Cc3cc(CCN4CCCN(CCCCOc5ccc([C@H]6c7ccc(O)cc7CC[C@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)C1
• InChI: InChI=1S/C48H55N3O4/c1-34-10-21-45(46(53)30-34)51-33-39-31-35(11-18-44(39)48(51)54)22-26-50-25-7-24-49(27-28-50)23-5-6-29-55-41-16-12-37(13-17-41)47-42(36-8-3-2-4-9-36)19-14-38-32-40(52)15-20-43(38)47/h2-4,8-9,11-13,15-18,20,31-32,42,45,47,52H,1,5-7,10,14,19,21-30,33H2/t42-,45?,47+/m0/s1
• InChIKey: WNDZVOHAFUDSBD-DOLLBSRRSA-N
• XLogP: 8.30
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.99
LogP ≤ 5	8.30
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-[2-[4-[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butyl]-1,4-diazepan-1-yl]ethyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one?

The IUPAC name of 5-[2-[4-[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butyl]-1,4-diazepan-1-yl]ethyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one (CID 159665458) is 5-[2-[4-[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butyl]-1,4-diazepan-1-yl]ethyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one.

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

The canonical SMILES for 5-[2-[4-[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butyl]-1,4-diazepan-1-yl]ethyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(CCN4CCCN(CCCCOc5ccc([C@H]6c7ccc(O)cc7CC[C@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)C1.

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

The InChIKey is WNDZVOHAFUDSBD-DOLLBSRRSA-N. The full InChI is InChI=1S/C48H55N3O4/c1-34-10-21-45(46(53)30-34)51-33-39-31-35(11-18-44(39)48(51)54)22-26-50-25-7-24-49(27-28-50)23-5-6-29-55-41-16-12-37(13-17-41)47-42(36-8-3-2-4-9-36)19-14-38-32-40(52)15-20-43(38)47/h2-4,8-9,11-13,15-18,20,31-32,42,45,47,52H,1,5-7,10,14,19,21-30,33H2/t42-,45?,47+/m0/s1.

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

5-[2-[4-[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butyl]-1,4-diazepan-1-yl]ethyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one has a molecular weight of 737.99 g/mol, XLogP of 8.30, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butyl]-1,4-diazepan-1-yl]ethyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one is sourced from PubChem (CID 159665458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).