2-(2,6-dioxopiperidin-3-yl)-4-[2-[6-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-7-yl]oxyethylamino]isoindole-1,3-dione

C32H30N6O6 — CID 171346540

About 2-(2,6-dioxopiperidin-3-yl)-4-[2-[6-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-7-yl]oxyethylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[2-[6-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-7-yl]oxyethylamino]isoindole-1,3-dione (PubChem CID 171346540) has the molecular formula C32H30N6O6 and a molecular weight of 594.63 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[6-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-7-yl]oxyethylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[6-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-7-yl]oxyethylamino]isoindole-1,3-dione
• PubChem CID: 171346540
• Molecular Formula: C32H30N6O6
• Molecular Weight: 594.63 g/mol
• Exact Mass: 594.22
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[6-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-7-yl]oxyethylamino]isoindole-1,3-dione
• SMILES: COc1cc2c(N[C@H](C)c3ccccc3)ncnc2cc1OCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C32H30N6O6/c1-18(19-7-4-3-5-8-19)36-29-21-15-25(43-2)26(16-23(21)34-17-35-29)44-14-13-33-22-10-6-9-20-28(22)32(42)38(31(20)41)24-11-12-27(39)37-30(24)40/h3-10,15-18,24,33H,11-14H2,1-2H3,(H,34,35,36)(H,37,39,40)/t18-,24?/m1/s1
• InChIKey: HWDCUEJLLWWYNV-QFADGXAASA-N
• XLogP: 3.70
• TPSA: 151.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.63
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[6-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-7-yl]oxyethylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[6-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-7-yl]oxyethylamino]isoindole-1,3-dione (CID 171346540) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[6-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-7-yl]oxyethylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[6-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-7-yl]oxyethylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[6-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-7-yl]oxyethylamino]isoindole-1,3-dione is COc1cc2c(N[C@H](C)c3ccccc3)ncnc2cc1OCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[6-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-7-yl]oxyethylamino]isoindole-1,3-dione?

The InChIKey is HWDCUEJLLWWYNV-QFADGXAASA-N. The full InChI is InChI=1S/C32H30N6O6/c1-18(19-7-4-3-5-8-19)36-29-21-15-25(43-2)26(16-23(21)34-17-35-29)44-14-13-33-22-10-6-9-20-28(22)32(42)38(31(20)41)24-11-12-27(39)37-30(24)40/h3-10,15-18,24,33H,11-14H2,1-2H3,(H,34,35,36)(H,37,39,40)/t18-,24?/m1/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[6-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-7-yl]oxyethylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[2-[6-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-7-yl]oxyethylamino]isoindole-1,3-dione has a molecular weight of 594.63 g/mol, XLogP of 3.70, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[6-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-7-yl]oxyethylamino]isoindole-1,3-dione is sourced from PubChem (CID 171346540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).