3-[6-[[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C35H30N2O5 — CID 159898892

About 3-[6-[[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 159898892) has the molecular formula C35H30N2O5 and a molecular weight of 558.63 g/mol. Its IUPAC name is 3-[6-[[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 159898892
• Molecular Formula: C35H30N2O5
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.22
• IUPAC Name: 3-[6-[[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(Cc4ccc([C@@H]5c6ccc(O)cc6OC[C@@H]5c5ccccc5)cc4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C35H30N2O5/c38-26-11-13-28-31(18-26)42-20-29(23-4-2-1-3-5-23)33(28)24-9-6-21(7-10-24)16-22-8-12-27-25(17-22)19-37(35(27)41)30-14-15-32(39)36-34(30)40/h1-13,17-18,29-30,33,38H,14-16,19-20H2,(H,36,39,40)/t29-,30?,33-/m1/s1
• InChIKey: WOJBOIZAORHZLY-FHQKHFISSA-N
• XLogP: 5.05
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 159898892) is 3-[6-[[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(Cc4ccc([C@@H]5c6ccc(O)cc6OC[C@@H]5c5ccccc5)cc4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is WOJBOIZAORHZLY-FHQKHFISSA-N. The full InChI is InChI=1S/C35H30N2O5/c38-26-11-13-28-31(18-26)42-20-29(23-4-2-1-3-5-23)33(28)24-9-6-21(7-10-24)16-22-8-12-27-25(17-22)19-37(35(27)41)30-14-15-32(39)36-34(30)40/h1-13,17-18,29-30,33,38H,14-16,19-20H2,(H,36,39,40)/t29-,30?,33-/m1/s1.

What are the key properties of 3-[6-[[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 558.63 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 159898892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).