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

C37H34N6O3 — CID 66913770

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

N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methoxypyrimidin-5-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide (PubChem CID 66913770) has the molecular formula C37H34N6O3 and a molecular weight of 610.72 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methoxypyrimidin-5-yl)-N-[(4-pyridazin-3-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-(2-methoxypyrimidin-5-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide
• PubChem CID: 66913770
• Molecular Formula: C37H34N6O3
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.27
• IUPAC Name: N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methoxypyrimidin-5-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide
• SMILES: COc1ncc(C=CC(=O)N(Cc2ccc(-c3cccnn3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cn1
• InChI: InChI=1S/C37H34N6O3/c1-46-37-38-23-29(24-39-37)15-18-35(44)43(25-28-13-16-31(17-14-28)33-12-7-20-40-41-33)34(22-27-8-3-2-4-9-27)36(45)42-21-19-30-10-5-6-11-32(30)26-42/h2-18,20,23-24,34H,19,21-22,25-26H2,1H3/t34-/m0/s1
• InChIKey: ITZUVADVCKSEIF-UMSFTDKQSA-N
• XLogP: 5.18
• TPSA: 101.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(2-methoxypyrimidin-5-yl)-N-[(4-pyridazin-3-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-(2-methoxypyrimidin-5-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide (CID 66913770) is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methoxypyrimidin-5-yl)-N-[(4-pyridazin-3-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-(2-methoxypyrimidin-5-yl)-N-[(4-pyridazin-3-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-(2-methoxypyrimidin-5-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide is COc1ncc(C=CC(=O)N(Cc2ccc(-c3cccnn3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cn1.

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

The InChIKey is ITZUVADVCKSEIF-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H34N6O3/c1-46-37-38-23-29(24-39-37)15-18-35(44)43(25-28-13-16-31(17-14-28)33-12-7-20-40-41-33)34(22-27-8-3-2-4-9-27)36(45)42-21-19-30-10-5-6-11-32(30)26-42/h2-18,20,23-24,34H,19,21-22,25-26H2,1H3/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-(2-methoxypyrimidin-5-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide?

N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methoxypyrimidin-5-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide has a molecular weight of 610.72 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 7 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-(2-methoxypyrimidin-5-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 66913770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).