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

C36H33N5O2S — CID 66913691

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

N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide (PubChem CID 66913691) has the molecular formula C36H33N5O2S and a molecular weight of 599.76 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide
• PubChem CID: 66913691
• Molecular Formula: C36H33N5O2S
• Molecular Weight: 599.76 g/mol
• Exact Mass: 599.24
• IUPAC Name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide
• SMILES: Cc1nc(C=CC(=O)N(Cc2ccc(-c3cccnn3)cc2)C(Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cs1
• InChI: InChI=1S/C36H33N5O2S/c1-26-38-32(25-44-26)17-18-35(42)41(23-28-13-15-30(16-14-28)33-12-7-20-37-39-33)34(22-27-8-3-2-4-9-27)36(43)40-21-19-29-10-5-6-11-31(29)24-40/h2-18,20,25,34H,19,21-24H2,1H3
• InChIKey: JETXKNNDXHAOCU-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 79.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.76
LogP ≤ 5	6.15
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-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide?

The IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide (CID 66913691) is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide.

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

The canonical SMILES for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide is Cc1nc(C=CC(=O)N(Cc2ccc(-c3cccnn3)cc2)C(Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cs1.

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

The InChIKey is JETXKNNDXHAOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O2S/c1-26-38-32(25-44-26)17-18-35(42)41(23-28-13-15-30(16-14-28)33-12-7-20-37-39-33)34(22-27-8-3-2-4-9-27)36(43)40-21-19-29-10-5-6-11-31(29)24-40/h2-18,20,25,34H,19,21-24H2,1H3.

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

N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide has a molecular weight of 599.76 g/mol, XLogP of 6.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 66913691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).