(E)-N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylprop-2-enamide

C33H30N2O3 — CID 40838810

About (E)-N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylprop-2-enamide

(E)-N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylprop-2-enamide (PubChem CID 40838810) has the molecular formula C33H30N2O3 and a molecular weight of 502.61 g/mol. Its IUPAC name is (E)-N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylprop-2-enamide
• PubChem CID: 40838810
• Molecular Formula: C33H30N2O3
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.23
• IUPAC Name: (E)-N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylprop-2-enamide
• SMILES: COc1ccc(C(=O)N2c3ccccc3[C@H](N(C(=O)/C=C/c3ccccc3)c3ccccc3)C[C@@H]2C)cc1
• InChI: InChI=1S/C33H30N2O3/c1-24-23-31(35(27-13-7-4-8-14-27)32(36)22-17-25-11-5-3-6-12-25)29-15-9-10-16-30(29)34(24)33(37)26-18-20-28(38-2)21-19-26/h3-22,24,31H,23H2,1-2H3/b22-17+/t24-,31+/m0/s1
• InChIKey: CWLAAJPEMYRYEQ-IVKJRCRUSA-N
• XLogP: 6.92
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylprop-2-enamide?

The IUPAC name of (E)-N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylprop-2-enamide (CID 40838810) is (E)-N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylprop-2-enamide.

What is the SMILES notation for (E)-N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylprop-2-enamide?

The canonical SMILES for (E)-N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylprop-2-enamide is COc1ccc(C(=O)N2c3ccccc3[C@H](N(C(=O)/C=C/c3ccccc3)c3ccccc3)C[C@@H]2C)cc1.

What is the InChIKey of (E)-N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylprop-2-enamide?

The InChIKey is CWLAAJPEMYRYEQ-IVKJRCRUSA-N. The full InChI is InChI=1S/C33H30N2O3/c1-24-23-31(35(27-13-7-4-8-14-27)32(36)22-17-25-11-5-3-6-12-25)29-15-9-10-16-30(29)34(24)33(37)26-18-20-28(38-2)21-19-26/h3-22,24,31H,23H2,1-2H3/b22-17+/t24-,31+/m0/s1.

What are the key properties of (E)-N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylprop-2-enamide?

(E)-N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylprop-2-enamide has a molecular weight of 502.61 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylprop-2-enamide is sourced from PubChem (CID 40838810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).