N-[4-(3-chloro-4-imidazol-1-ylanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

C26H24ClN7O2 — CID 69048220

About N-[4-(3-chloro-4-imidazol-1-ylanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

N-[4-(3-chloro-4-imidazol-1-ylanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 69048220) has the molecular formula C26H24ClN7O2 and a molecular weight of 501.98 g/mol. Its IUPAC name is N-[4-(3-chloro-4-imidazol-1-ylanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-imidazol-1-ylanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 69048220
• Molecular Formula: C26H24ClN7O2
• Molecular Weight: 501.98 g/mol
• Exact Mass: 501.17
• IUPAC Name: N-[4-(3-chloro-4-imidazol-1-ylanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
• SMILES: COc1cc2ncc(C#N)c(Nc3ccc(-n4ccnc4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C
• InChI: InChI=1S/C26H24ClN7O2/c1-33(2)9-4-5-25(35)32-22-12-19-21(13-24(22)36-3)30-15-17(14-28)26(19)31-18-6-7-23(20(27)11-18)34-10-8-29-16-34/h4-8,10-13,15-16H,9H2,1-3H3,(H,30,31)(H,32,35)
• InChIKey: OCOAWZRMFFUFOR-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 108.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.98
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-imidazol-1-ylanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-imidazol-1-ylanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 69048220) is N-[4-(3-chloro-4-imidazol-1-ylanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-imidazol-1-ylanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-imidazol-1-ylanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is COc1cc2ncc(C#N)c(Nc3ccc(-n4ccnc4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C.

What is the InChIKey of N-[4-(3-chloro-4-imidazol-1-ylanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is OCOAWZRMFFUFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN7O2/c1-33(2)9-4-5-25(35)32-22-12-19-21(13-24(22)36-3)30-15-17(14-28)26(19)31-18-6-7-23(20(27)11-18)34-10-8-29-16-34/h4-8,10-13,15-16H,9H2,1-3H3,(H,30,31)(H,32,35).

What are the key properties of N-[4-(3-chloro-4-imidazol-1-ylanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

N-[4-(3-chloro-4-imidazol-1-ylanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 501.98 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-imidazol-1-ylanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 69048220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).