(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide

C26H29N3O2 — CID 50865981

About (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide

(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide (PubChem CID 50865981) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
• PubChem CID: 50865981
• Molecular Formula: C26H29N3O2
• Molecular Weight: 415.54 g/mol
• Exact Mass: 415.23
• IUPAC Name: (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
• SMILES: COc1cc2c(cc1/C=C(\C#N)C(=O)Nc1ccc(C)c(C)c1)C(C)=CC(C)(C)N2C
• InChI: InChI=1S/C26H29N3O2/c1-16-8-9-21(10-17(16)2)28-25(30)20(15-27)11-19-12-22-18(3)14-26(4,5)29(6)23(22)13-24(19)31-7/h8-14H,1-7H3,(H,28,30)/b20-11+
• InChIKey: MCAFKDUCNVGKIW-RGVLZGJSSA-N
• XLogP: 5.49
• TPSA: 65.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.54
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide (CID 50865981) is (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide?

The canonical SMILES for (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide is COc1cc2c(cc1/C=C(\C#N)C(=O)Nc1ccc(C)c(C)c1)C(C)=CC(C)(C)N2C.

What is the InChIKey of (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide?

The InChIKey is MCAFKDUCNVGKIW-RGVLZGJSSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-16-8-9-21(10-17(16)2)28-25(30)20(15-27)11-19-12-22-18(3)14-26(4,5)29(6)23(22)13-24(19)31-7/h8-14H,1-7H3,(H,28,30)/b20-11+.

What are the key properties of (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide?

(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide has a molecular weight of 415.54 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 50865981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).