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

C35H35N7O2 — CID 77216169

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

N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethylpyrazol-3-yl)-N-[[4-(triazol-1-yl)phenyl]methyl]prop-2-enamide (PubChem CID 77216169) has the molecular formula C35H35N7O2 and a molecular weight of 585.71 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethylpyrazol-3-yl)-N-[[4-(triazol-1-yl)phenyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethylpyrazol-3-yl)-N-[[4-(triazol-1-yl)phenyl]methyl]prop-2-enamide
• PubChem CID: 77216169
• Molecular Formula: C35H35N7O2
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.29
• IUPAC Name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethylpyrazol-3-yl)-N-[[4-(triazol-1-yl)phenyl]methyl]prop-2-enamide
• SMILES: Cc1cc(C=CC(=O)N(Cc2ccc(-n3ccnn3)cc2)C(Cc2ccccc2)C(=O)N2CCc3ccccc3C2)n(C)n1
• InChI: InChI=1S/C35H35N7O2/c1-26-22-32(39(2)37-26)16-17-34(43)41(24-28-12-14-31(15-13-28)42-21-19-36-38-42)33(23-27-8-4-3-5-9-27)35(44)40-20-18-29-10-6-7-11-30(29)25-40/h3-17,19,21-22,33H,18,20,23-25H2,1-2H3
• InChIKey: JWSZBIPWBKEJSO-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 89.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	4.55
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-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethylpyrazol-3-yl)-N-[[4-(triazol-1-yl)phenyl]methyl]prop-2-enamide?

The IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethylpyrazol-3-yl)-N-[[4-(triazol-1-yl)phenyl]methyl]prop-2-enamide (CID 77216169) is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethylpyrazol-3-yl)-N-[[4-(triazol-1-yl)phenyl]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-(2,5-dimethylpyrazol-3-yl)-N-[[4-(triazol-1-yl)phenyl]methyl]prop-2-enamide?

The canonical SMILES for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethylpyrazol-3-yl)-N-[[4-(triazol-1-yl)phenyl]methyl]prop-2-enamide is Cc1cc(C=CC(=O)N(Cc2ccc(-n3ccnn3)cc2)C(Cc2ccccc2)C(=O)N2CCc3ccccc3C2)n(C)n1.

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

The InChIKey is JWSZBIPWBKEJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O2/c1-26-22-32(39(2)37-26)16-17-34(43)41(24-28-12-14-31(15-13-28)42-21-19-36-38-42)33(23-27-8-4-3-5-9-27)35(44)40-20-18-29-10-6-7-11-30(29)25-40/h3-17,19,21-22,33H,18,20,23-25H2,1-2H3.

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

N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethylpyrazol-3-yl)-N-[[4-(triazol-1-yl)phenyl]methyl]prop-2-enamide has a molecular weight of 585.71 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 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-(2,5-dimethylpyrazol-3-yl)-N-[[4-(triazol-1-yl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 77216169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).