N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide

C36H37N3O2 — CID 66913288

About N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide

N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 66913288) has the molecular formula C36H37N3O2 and a molecular weight of 543.71 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
• PubChem CID: 66913288
• Molecular Formula: C36H37N3O2
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.29
• IUPAC Name: N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
• SMILES: CCc1ccc(CN(C(=O)C=Cc2ccc(C)cc2)[C@@H](Cc2ccccn2)C(=O)N2CCc3ccccc3C2)cc1
• InChI: InChI=1S/C36H37N3O2/c1-3-28-15-17-30(18-16-28)25-39(35(40)20-19-29-13-11-27(2)12-14-29)34(24-33-10-6-7-22-37-33)36(41)38-23-21-31-8-4-5-9-32(31)26-38/h4-20,22,34H,3,21,23-26H2,1-2H3/t34-/m0/s1
• InChIKey: MNJFVCQLPUENET-UMSFTDKQSA-N
• XLogP: 6.19
• TPSA: 53.51 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	6.19
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 N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide?

The IUPAC name of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide (CID 66913288) is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide.

What is the SMILES notation for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide?

The canonical SMILES for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide is CCc1ccc(CN(C(=O)C=Cc2ccc(C)cc2)[C@@H](Cc2ccccn2)C(=O)N2CCc3ccccc3C2)cc1.

What is the InChIKey of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide?

The InChIKey is MNJFVCQLPUENET-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H37N3O2/c1-3-28-15-17-30(18-16-28)25-39(35(40)20-19-29-13-11-27(2)12-14-29)34(24-33-10-6-7-22-37-33)36(41)38-23-21-31-8-4-5-9-32(31)26-38/h4-20,22,34H,3,21,23-26H2,1-2H3/t34-/m0/s1.

What are the key properties of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide?

N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 543.71 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 66913288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).