3-[6-[(5-iodo-1-methyl-3,4-dihydro-2H-quinazolin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H22IN5O3 — CID 156528521

About 3-[6-[(5-iodo-1-methyl-3,4-dihydro-2H-quinazolin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(5-iodo-1-methyl-3,4-dihydro-2H-quinazolin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156528521) has the molecular formula C22H22IN5O3 and a molecular weight of 531.35 g/mol. Its IUPAC name is 3-[6-[(5-iodo-1-methyl-3,4-dihydro-2H-quinazolin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(5-iodo-1-methyl-3,4-dihydro-2H-quinazolin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156528521
• Molecular Formula: C22H22IN5O3
• Molecular Weight: 531.35 g/mol
• Exact Mass: 531.08
• IUPAC Name: 3-[6-[(5-iodo-1-methyl-3,4-dihydro-2H-quinazolin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CN1CNC(Nc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c2c(I)cccc21
• InChI: InChI=1S/C22H22IN5O3/c1-27-11-24-20(19-15(23)3-2-4-16(19)27)25-13-5-6-14-12(9-13)10-28(22(14)31)17-7-8-18(29)26-21(17)30/h2-6,9,17,20,24-25H,7-8,10-11H2,1H3,(H,26,29,30)
• InChIKey: ZBYPOTNZLFOHNM-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 93.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.35
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(5-iodo-1-methyl-3,4-dihydro-2H-quinazolin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(5-iodo-1-methyl-3,4-dihydro-2H-quinazolin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156528521) is 3-[6-[(5-iodo-1-methyl-3,4-dihydro-2H-quinazolin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(5-iodo-1-methyl-3,4-dihydro-2H-quinazolin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(5-iodo-1-methyl-3,4-dihydro-2H-quinazolin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN1CNC(Nc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c2c(I)cccc21.

What is the InChIKey of 3-[6-[(5-iodo-1-methyl-3,4-dihydro-2H-quinazolin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ZBYPOTNZLFOHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22IN5O3/c1-27-11-24-20(19-15(23)3-2-4-16(19)27)25-13-5-6-14-12(9-13)10-28(22(14)31)17-7-8-18(29)26-21(17)30/h2-6,9,17,20,24-25H,7-8,10-11H2,1H3,(H,26,29,30).

What are the key properties of 3-[6-[(5-iodo-1-methyl-3,4-dihydro-2H-quinazolin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(5-iodo-1-methyl-3,4-dihydro-2H-quinazolin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 531.35 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(5-iodo-1-methyl-3,4-dihydro-2H-quinazolin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156528521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).