4-anilino-6-[4-(4-formamidobutylcarbamoyl)phenyl]quinoline-3-carboxamide;2-(2,6-dioxopiperidin-3-yl)-4-[ethyl(methyl)amino]isoindole-1,3-dione

C44H44N8O7 — CID 169241702

About 4-anilino-6-[4-(4-formamidobutylcarbamoyl)phenyl]quinoline-3-carboxamide;2-(2,6-dioxopiperidin-3-yl)-4-[ethyl(methyl)amino]isoindole-1,3-dione

4-anilino-6-[4-(4-formamidobutylcarbamoyl)phenyl]quinoline-3-carboxamide;2-(2,6-dioxopiperidin-3-yl)-4-[ethyl(methyl)amino]isoindole-1,3-dione (PubChem CID 169241702) has the molecular formula C44H44N8O7 and a molecular weight of 796.89 g/mol. Its IUPAC name is 4-anilino-6-[4-(4-formamidobutylcarbamoyl)phenyl]quinoline-3-carboxamide;2-(2,6-dioxopiperidin-3-yl)-4-[ethyl(methyl)amino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-anilino-6-[4-(4-formamidobutylcarbamoyl)phenyl]quinoline-3-carboxamide;2-(2,6-dioxopiperidin-3-yl)-4-[ethyl(methyl)amino]isoindole-1,3-dione
• PubChem CID: 169241702
• Molecular Formula: C44H44N8O7
• Molecular Weight: 796.89 g/mol
• Exact Mass: 796.33
• IUPAC Name: 4-anilino-6-[4-(4-formamidobutylcarbamoyl)phenyl]quinoline-3-carboxamide;2-(2,6-dioxopiperidin-3-yl)-4-[ethyl(methyl)amino]isoindole-1,3-dione
• SMILES: CCN(C)c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.NC(=O)c1cnc2ccc(-c3ccc(C(=O)NCCCCNC=O)cc3)cc2c1Nc1ccccc1
• InChI: InChI=1S/C28H27N5O3.C16H17N3O4/c29-27(35)24-17-32-25-13-12-21(16-23(25)26(24)33-22-6-2-1-3-7-22)19-8-10-20(11-9-19)28(36)31-15-5-4-14-30-18-34;1-3-18(2)10-6-4-5-9-13(10)16(23)19(15(9)22)11-7-8-12(20)17-14(11)21/h1-3,6-13,16-18H,4-5,14-15H2,(H2,29,35)(H,30,34)(H,31,36)(H,32,33);4-6,11H,3,7-8H2,1-2H3,(H,17,20,21)
• InChIKey: HZLJJAJXPPUSBE-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 213.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	796.89
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-anilino-6-[4-(4-formamidobutylcarbamoyl)phenyl]quinoline-3-carboxamide;2-(2,6-dioxopiperidin-3-yl)-4-[ethyl(methyl)amino]isoindole-1,3-dione?

The IUPAC name of 4-anilino-6-[4-(4-formamidobutylcarbamoyl)phenyl]quinoline-3-carboxamide;2-(2,6-dioxopiperidin-3-yl)-4-[ethyl(methyl)amino]isoindole-1,3-dione (CID 169241702) is 4-anilino-6-[4-(4-formamidobutylcarbamoyl)phenyl]quinoline-3-carboxamide;2-(2,6-dioxopiperidin-3-yl)-4-[ethyl(methyl)amino]isoindole-1,3-dione.

What is the SMILES notation for 4-anilino-6-[4-(4-formamidobutylcarbamoyl)phenyl]quinoline-3-carboxamide;2-(2,6-dioxopiperidin-3-yl)-4-[ethyl(methyl)amino]isoindole-1,3-dione?

The canonical SMILES for 4-anilino-6-[4-(4-formamidobutylcarbamoyl)phenyl]quinoline-3-carboxamide;2-(2,6-dioxopiperidin-3-yl)-4-[ethyl(methyl)amino]isoindole-1,3-dione is CCN(C)c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.NC(=O)c1cnc2ccc(-c3ccc(C(=O)NCCCCNC=O)cc3)cc2c1Nc1ccccc1.

What is the InChIKey of 4-anilino-6-[4-(4-formamidobutylcarbamoyl)phenyl]quinoline-3-carboxamide;2-(2,6-dioxopiperidin-3-yl)-4-[ethyl(methyl)amino]isoindole-1,3-dione?

The InChIKey is HZLJJAJXPPUSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3.C16H17N3O4/c29-27(35)24-17-32-25-13-12-21(16-23(25)26(24)33-22-6-2-1-3-7-22)19-8-10-20(11-9-19)28(36)31-15-5-4-14-30-18-34;1-3-18(2)10-6-4-5-9-13(10)16(23)19(15(9)22)11-7-8-12(20)17-14(11)21/h1-3,6-13,16-18H,4-5,14-15H2,(H2,29,35)(H,30,34)(H,31,36)(H,32,33);4-6,11H,3,7-8H2,1-2H3,(H,17,20,21).

What are the key properties of 4-anilino-6-[4-(4-formamidobutylcarbamoyl)phenyl]quinoline-3-carboxamide;2-(2,6-dioxopiperidin-3-yl)-4-[ethyl(methyl)amino]isoindole-1,3-dione?

4-anilino-6-[4-(4-formamidobutylcarbamoyl)phenyl]quinoline-3-carboxamide;2-(2,6-dioxopiperidin-3-yl)-4-[ethyl(methyl)amino]isoindole-1,3-dione has a molecular weight of 796.89 g/mol, XLogP of 4.54, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-anilino-6-[4-(4-formamidobutylcarbamoyl)phenyl]quinoline-3-carboxamide;2-(2,6-dioxopiperidin-3-yl)-4-[ethyl(methyl)amino]isoindole-1,3-dione is sourced from PubChem (CID 169241702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).