N-[4-[4-[benzyl(methyl)amino]-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

C32H33ClN6O2 — CID 85426472

About N-[4-[4-[benzyl(methyl)amino]-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

N-[4-[4-[benzyl(methyl)amino]-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 85426472) has the molecular formula C32H33ClN6O2 and a molecular weight of 569.11 g/mol. Its IUPAC name is N-[4-[4-[benzyl(methyl)amino]-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-[benzyl(methyl)amino]-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 85426472
• Molecular Formula: C32H33ClN6O2
• Molecular Weight: 569.11 g/mol
• Exact Mass: 568.24
• IUPAC Name: N-[4-[4-[benzyl(methyl)amino]-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(N(C)Cc4ccccc4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C
• InChI: InChI=1S/C32H33ClN6O2/c1-5-41-30-18-27-25(17-28(30)37-31(40)12-9-15-38(2)3)32(23(19-34)20-35-27)36-24-13-14-29(26(33)16-24)39(4)21-22-10-7-6-8-11-22/h6-14,16-18,20H,5,15,21H2,1-4H3,(H,35,36)(H,37,40)
• InChIKey: BMTLFVUIPBHECG-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 93.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.11
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[benzyl(methyl)amino]-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of N-[4-[4-[benzyl(methyl)amino]-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 85426472) is N-[4-[4-[benzyl(methyl)amino]-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for N-[4-[4-[benzyl(methyl)amino]-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for N-[4-[4-[benzyl(methyl)amino]-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(N(C)Cc4ccccc4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C.

What is the InChIKey of N-[4-[4-[benzyl(methyl)amino]-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is BMTLFVUIPBHECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN6O2/c1-5-41-30-18-27-25(17-28(30)37-31(40)12-9-15-38(2)3)32(23(19-34)20-35-27)36-24-13-14-29(26(33)16-24)39(4)21-22-10-7-6-8-11-22/h6-14,16-18,20H,5,15,21H2,1-4H3,(H,35,36)(H,37,40).

What are the key properties of N-[4-[4-[benzyl(methyl)amino]-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

N-[4-[4-[benzyl(methyl)amino]-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 569.11 g/mol, XLogP of 6.59, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[benzyl(methyl)amino]-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 85426472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).