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

C37H34N6O2 — CID 66913518

About N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpyrimidin-5-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-(2-methylpyrimidin-5-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide (PubChem CID 66913518) has the molecular formula C37H34N6O2 and a molecular weight of 594.72 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpyrimidin-5-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-(2-methylpyrimidin-5-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide
• PubChem CID: 66913518
• Molecular Formula: C37H34N6O2
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.27
• IUPAC Name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpyrimidin-5-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide
• SMILES: Cc1ncc(C=CC(=O)N(Cc2ccc(-c3ncccn3)cc2)C(Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cn1
• InChI: InChI=1S/C37H34N6O2/c1-27-40-23-30(24-41-27)14-17-35(44)43(25-29-12-15-32(16-13-29)36-38-19-7-20-39-36)34(22-28-8-3-2-4-9-28)37(45)42-21-18-31-10-5-6-11-33(31)26-42/h2-17,19-20,23-24,34H,18,21-22,25-26H2,1H3
• InChIKey: QSKROKZAGGNOPL-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 92.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	5.48
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-methylpyrimidin-5-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-(2-methylpyrimidin-5-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide (CID 66913518) is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpyrimidin-5-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-(2-methylpyrimidin-5-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-(2-methylpyrimidin-5-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide is Cc1ncc(C=CC(=O)N(Cc2ccc(-c3ncccn3)cc2)C(Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cn1.

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

The InChIKey is QSKROKZAGGNOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N6O2/c1-27-40-23-30(24-41-27)14-17-35(44)43(25-29-12-15-32(16-13-29)36-38-19-7-20-39-36)34(22-28-8-3-2-4-9-28)37(45)42-21-18-31-10-5-6-11-33(31)26-42/h2-17,19-20,23-24,34H,18,21-22,25-26H2,1H3.

What are the key properties of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpyrimidin-5-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-(2-methylpyrimidin-5-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide has a molecular weight of 594.72 g/mol, XLogP of 5.48, 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-methylpyrimidin-5-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 66913518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).