(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide

C26H31N3O — CID 50858782

About (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide

(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide (PubChem CID 50858782) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
• PubChem CID: 50858782
• Molecular Formula: C26H31N3O
• Molecular Weight: 401.55 g/mol
• Exact Mass: 401.25
• IUPAC Name: (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
• SMILES: Cc1cc(C)cc(NC(=O)/C(C#N)=C/c2cc3c(cc2C)N(C)C(C)(C)CC3C)c1
• InChI: InChI=1S/C26H31N3O/c1-16-8-17(2)10-22(9-16)28-25(30)21(15-27)12-20-13-23-19(4)14-26(5,6)29(7)24(23)11-18(20)3/h8-13,19H,14H2,1-7H3,(H,28,30)/b21-12+
• InChIKey: ALEIENIGROUISK-CIAFOILYSA-N
• XLogP: 5.88
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.55
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-(3,5-dimethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide (CID 50858782) is (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

The canonical SMILES for (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide is Cc1cc(C)cc(NC(=O)/C(C#N)=C/c2cc3c(cc2C)N(C)C(C)(C)CC3C)c1.

What is the InChIKey of (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

The InChIKey is ALEIENIGROUISK-CIAFOILYSA-N. The full InChI is InChI=1S/C26H31N3O/c1-16-8-17(2)10-22(9-16)28-25(30)21(15-27)12-20-13-23-19(4)14-26(5,6)29(7)24(23)11-18(20)3/h8-13,19H,14H2,1-7H3,(H,28,30)/b21-12+.

What are the key properties of (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide has a molecular weight of 401.55 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 50858782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).