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

C37H36N6O2 — CID 66913224

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

N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(1,5-dimethylpyrazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide (PubChem CID 66913224) has the molecular formula C37H36N6O2 and a molecular weight of 596.74 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(1,5-dimethylpyrazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(1,5-dimethylpyrazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide
• PubChem CID: 66913224
• Molecular Formula: C37H36N6O2
• Molecular Weight: 596.74 g/mol
• Exact Mass: 596.29
• IUPAC Name: N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(1,5-dimethylpyrazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide
• SMILES: Cc1c(C=CC(=O)N(Cc2ccc(-c3ncccn3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cnn1C
• InChI: InChI=1S/C37H36N6O2/c1-27-32(24-40-41(27)2)17-18-35(44)43(25-29-13-15-31(16-14-29)36-38-20-8-21-39-36)34(23-28-9-4-3-5-10-28)37(45)42-22-19-30-11-6-7-12-33(30)26-42/h3-18,20-21,24,34H,19,22-23,25-26H2,1-2H3/t34-/m0/s1
• InChIKey: FHYQEMOAPYVVJE-UMSFTDKQSA-N
• XLogP: 5.42
• TPSA: 84.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.74
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-phenylpropan-2-yl]-3-(1,5-dimethylpyrazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide?

The IUPAC name of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(1,5-dimethylpyrazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide (CID 66913224) is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(1,5-dimethylpyrazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide.

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

The canonical SMILES for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(1,5-dimethylpyrazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide is Cc1c(C=CC(=O)N(Cc2ccc(-c3ncccn3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cnn1C.

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

The InChIKey is FHYQEMOAPYVVJE-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H36N6O2/c1-27-32(24-40-41(27)2)17-18-35(44)43(25-29-13-15-31(16-14-29)36-38-20-8-21-39-36)34(23-28-9-4-3-5-10-28)37(45)42-22-19-30-11-6-7-12-33(30)26-42/h3-18,20-21,24,34H,19,22-23,25-26H2,1-2H3/t34-/m0/s1.

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

N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(1,5-dimethylpyrazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide has a molecular weight of 596.74 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 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-phenylpropan-2-yl]-3-(1,5-dimethylpyrazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 66913224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).