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

C37H35N5O3 — CID 66913656

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

N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide (PubChem CID 66913656) has the molecular formula C37H35N5O3 and a molecular weight of 597.72 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-pyrimidin-2-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-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide
• PubChem CID: 66913656
• Molecular Formula: C37H35N5O3
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.27
• IUPAC Name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide
• SMILES: Cc1noc(C)c1C=CC(=O)N(Cc1ccc(-c2ncccn2)cc1)C(Cc1ccccc1)C(=O)N1CCc2ccccc2C1
• InChI: InChI=1S/C37H35N5O3/c1-26-33(27(2)45-40-26)17-18-35(43)42(24-29-13-15-31(16-14-29)36-38-20-8-21-39-36)34(23-28-9-4-3-5-10-28)37(44)41-22-19-30-11-6-7-12-32(30)25-41/h3-18,20-21,34H,19,22-25H2,1-2H3
• InChIKey: CHJAPPWQFWYAPC-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 92.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	5.99
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-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-pyrimidin-2-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-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide (CID 66913656) is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-pyrimidin-2-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-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-pyrimidin-2-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-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide is Cc1noc(C)c1C=CC(=O)N(Cc1ccc(-c2ncccn2)cc1)C(Cc1ccccc1)C(=O)N1CCc2ccccc2C1.

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

The InChIKey is CHJAPPWQFWYAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N5O3/c1-26-33(27(2)45-40-26)17-18-35(43)42(24-29-13-15-31(16-14-29)36-38-20-8-21-39-36)34(23-28-9-4-3-5-10-28)37(44)41-22-19-30-11-6-7-12-32(30)25-41/h3-18,20-21,34H,19,22-25H2,1-2H3.

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

N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide has a molecular weight of 597.72 g/mol, XLogP of 5.99, 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-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 66913656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).