(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethoxyphenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide

C41H39N3O4 — CID 44539546

About (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethoxyphenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide

(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethoxyphenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide (PubChem CID 44539546) has the molecular formula C41H39N3O4 and a molecular weight of 637.78 g/mol. Its IUPAC name is (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethoxyphenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethoxyphenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide
• PubChem CID: 44539546
• Molecular Formula: C41H39N3O4
• Molecular Weight: 637.78 g/mol
• Exact Mass: 637.29
• IUPAC Name: (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethoxyphenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide
• SMILES: COc1ccc(OC)c(/C=C/C(=O)N(Cc2ccc(-c3ccccn3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)c1
• InChI: InChI=1S/C41H39N3O4/c1-47-36-20-21-39(48-2)34(27-36)19-22-40(45)44(28-31-15-17-33(18-16-31)37-14-8-9-24-42-37)38(26-30-10-4-3-5-11-30)41(46)43-25-23-32-12-6-7-13-35(32)29-43/h3-22,24,27,38H,23,25-26,28-29H2,1-2H3/b22-19+/t38-/m0/s1
• InChIKey: HEURXYMRUWIKJT-IEPIZHBOSA-N
• XLogP: 7.00
• TPSA: 71.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.78
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethoxyphenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide?

The IUPAC name of (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethoxyphenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide (CID 44539546) is (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethoxyphenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethoxyphenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide?

The canonical SMILES for (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethoxyphenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide is COc1ccc(OC)c(/C=C/C(=O)N(Cc2ccc(-c3ccccn3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)c1.

What is the InChIKey of (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethoxyphenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide?

The InChIKey is HEURXYMRUWIKJT-IEPIZHBOSA-N. The full InChI is InChI=1S/C41H39N3O4/c1-47-36-20-21-39(48-2)34(27-36)19-22-40(45)44(28-31-15-17-33(18-16-31)37-14-8-9-24-42-37)38(26-30-10-4-3-5-11-30)41(46)43-25-23-32-12-6-7-13-35(32)29-43/h3-22,24,27,38H,23,25-26,28-29H2,1-2H3/b22-19+/t38-/m0/s1.

What are the key properties of (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethoxyphenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide?

(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethoxyphenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide has a molecular weight of 637.78 g/mol, XLogP of 7.00, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethoxyphenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 44539546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).