3-[6-[3-[4-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]-1,4-diazepan-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H53N5O4 — CID 146566980

About 3-[6-[3-[4-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]-1,4-diazepan-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-[4-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]-1,4-diazepan-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146566980) has the molecular formula C46H53N5O4 and a molecular weight of 739.96 g/mol. Its IUPAC name is 3-[6-[3-[4-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]-1,4-diazepan-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[4-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]-1,4-diazepan-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 146566980
• Molecular Formula: C46H53N5O4
• Molecular Weight: 739.96 g/mol
• Exact Mass: 739.41
• IUPAC Name: 3-[6-[3-[4-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]-1,4-diazepan-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(CCCN2CCCN(CCCNc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccccc1
• InChI: InChI=1S/C46H53N5O4/c1-2-40(34-10-4-3-5-11-34)44(36-16-19-39(52)20-17-36)35-14-12-33(13-15-35)9-6-25-49-27-8-28-50(30-29-49)26-7-24-47-38-18-21-41-37(31-38)32-51(46(41)55)42-22-23-43(53)48-45(42)54/h3-5,10-21,31,42,47,52H,2,6-9,22-30,32H2,1H3,(H,48,53,54)
• InChIKey: YPHJCNRMOVAADK-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 105.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.96
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[4-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]-1,4-diazepan-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[4-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]-1,4-diazepan-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146566980) is 3-[6-[3-[4-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]-1,4-diazepan-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-[4-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]-1,4-diazepan-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-[4-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]-1,4-diazepan-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCC(=C(c1ccc(O)cc1)c1ccc(CCCN2CCCN(CCCNc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccccc1.

What is the InChIKey of 3-[6-[3-[4-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]-1,4-diazepan-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is YPHJCNRMOVAADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53N5O4/c1-2-40(34-10-4-3-5-11-34)44(36-16-19-39(52)20-17-36)35-14-12-33(13-15-35)9-6-25-49-27-8-28-50(30-29-49)26-7-24-47-38-18-21-41-37(31-38)32-51(46(41)55)42-22-23-43(53)48-45(42)54/h3-5,10-21,31,42,47,52H,2,6-9,22-30,32H2,1H3,(H,48,53,54).

What are the key properties of 3-[6-[3-[4-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]-1,4-diazepan-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[3-[4-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]-1,4-diazepan-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 739.96 g/mol, XLogP of 6.96, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[4-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]-1,4-diazepan-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146566980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).