3-[3-oxo-6-[1-[(2-phenylquinazolin-7-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C33H31N5O3 — CID 167011324

About 3-[3-oxo-6-[1-[(2-phenylquinazolin-7-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[1-[(2-phenylquinazolin-7-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167011324) has the molecular formula C33H31N5O3 and a molecular weight of 545.64 g/mol. Its IUPAC name is 3-[3-oxo-6-[1-[(2-phenylquinazolin-7-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[1-[(2-phenylquinazolin-7-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167011324
• Molecular Formula: C33H31N5O3
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.24
• IUPAC Name: 3-[3-oxo-6-[1-[(2-phenylquinazolin-7-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc6cnc(-c7ccccc7)nc6c5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C33H31N5O3/c39-30-11-10-29(32(40)36-30)38-20-26-17-24(8-9-27(26)33(38)41)22-12-14-37(15-13-22)19-21-6-7-25-18-34-31(35-28(25)16-21)23-4-2-1-3-5-23/h1-9,16-18,22,29H,10-15,19-20H2,(H,36,39,40)
• InChIKey: JRTVMTZUSYGTKA-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	4.44
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-[(2-phenylquinazolin-7-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-6-[1-[(2-phenylquinazolin-7-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167011324) is 3-[3-oxo-6-[1-[(2-phenylquinazolin-7-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-6-[1-[(2-phenylquinazolin-7-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-6-[1-[(2-phenylquinazolin-7-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc6cnc(-c7ccccc7)nc6c5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-6-[1-[(2-phenylquinazolin-7-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is JRTVMTZUSYGTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O3/c39-30-11-10-29(32(40)36-30)38-20-26-17-24(8-9-27(26)33(38)41)22-12-14-37(15-13-22)19-21-6-7-25-18-34-31(35-28(25)16-21)23-4-2-1-3-5-23/h1-9,16-18,22,29H,10-15,19-20H2,(H,36,39,40).

What are the key properties of 3-[3-oxo-6-[1-[(2-phenylquinazolin-7-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-6-[1-[(2-phenylquinazolin-7-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 545.64 g/mol, XLogP of 4.44, 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-[(2-phenylquinazolin-7-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167011324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).