3-[3-oxo-6-[1-[(3-oxo-4-phenyl-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C33H32N4O5 — CID 163260329

About 3-[3-oxo-6-[1-[(3-oxo-4-phenyl-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[1-[(3-oxo-4-phenyl-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 163260329) has the molecular formula C33H32N4O5 and a molecular weight of 564.64 g/mol. Its IUPAC name is 3-[3-oxo-6-[1-[(3-oxo-4-phenyl-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[1-[(3-oxo-4-phenyl-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 163260329
• Molecular Formula: C33H32N4O5
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.24
• IUPAC Name: 3-[3-oxo-6-[1-[(3-oxo-4-phenyl-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc6c(c5)N(c5ccccc5)C(=O)CO6)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C33H32N4O5/c38-30-11-9-27(32(40)34-30)36-19-24-17-23(7-8-26(24)33(36)41)22-12-14-35(15-13-22)18-21-6-10-29-28(16-21)37(31(39)20-42-29)25-4-2-1-3-5-25/h1-8,10,16-17,22,27H,9,11-15,18-20H2,(H,34,38,40)
• InChIKey: FLNDWPIBCGXJRF-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[1-[(3-oxo-4-phenyl-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-6-[1-[(3-oxo-4-phenyl-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 163260329) is 3-[3-oxo-6-[1-[(3-oxo-4-phenyl-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-6-[1-[(3-oxo-4-phenyl-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-6-[1-[(3-oxo-4-phenyl-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc6c(c5)N(c5ccccc5)C(=O)CO6)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-6-[1-[(3-oxo-4-phenyl-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is FLNDWPIBCGXJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O5/c38-30-11-9-27(32(40)34-30)36-19-24-17-23(7-8-26(24)33(36)41)22-12-14-35(15-13-22)18-21-6-10-29-28(16-21)37(31(39)20-42-29)25-4-2-1-3-5-25/h1-8,10,16-17,22,27H,9,11-15,18-20H2,(H,34,38,40).

What are the key properties of 3-[3-oxo-6-[1-[(3-oxo-4-phenyl-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-6-[1-[(3-oxo-4-phenyl-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 564.64 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[1-[(3-oxo-4-phenyl-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 163260329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).