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

C34H33N7O2 — CID 77216198

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

N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(1-methylpyrazol-4-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide (PubChem CID 77216198) has the molecular formula C34H33N7O2 and a molecular weight of 571.69 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(1-methylpyrazol-4-yl)-N-[[4-(1,2,4-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-(1-methylpyrazol-4-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide
• PubChem CID: 77216198
• Molecular Formula: C34H33N7O2
• Molecular Weight: 571.69 g/mol
• Exact Mass: 571.27
• IUPAC Name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(1-methylpyrazol-4-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide
• SMILES: Cn1cc(C=CC(=O)N(Cc2ccc(-n3cncn3)cc2)C(Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cn1
• InChI: InChI=1S/C34H33N7O2/c1-38-21-28(20-36-38)13-16-33(42)40(22-27-11-14-31(15-12-27)41-25-35-24-37-41)32(19-26-7-3-2-4-8-26)34(43)39-18-17-29-9-5-6-10-30(29)23-39/h2-16,20-21,24-25,32H,17-19,22-23H2,1H3
• InChIKey: BBZAPNMNKHTZCT-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 89.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.69
LogP ≤ 5	4.24
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-(1-methylpyrazol-4-yl)-N-[[4-(1,2,4-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-(1-methylpyrazol-4-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide (CID 77216198) is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(1-methylpyrazol-4-yl)-N-[[4-(1,2,4-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-(1-methylpyrazol-4-yl)-N-[[4-(1,2,4-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-(1-methylpyrazol-4-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide is Cn1cc(C=CC(=O)N(Cc2ccc(-n3cncn3)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-(1-methylpyrazol-4-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide?

The InChIKey is BBZAPNMNKHTZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N7O2/c1-38-21-28(20-36-38)13-16-33(42)40(22-27-11-14-31(15-12-27)41-25-35-24-37-41)32(19-26-7-3-2-4-8-26)34(43)39-18-17-29-9-5-6-10-30(29)23-39/h2-16,20-21,24-25,32H,17-19,22-23H2,1H3.

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

N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(1-methylpyrazol-4-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide has a molecular weight of 571.69 g/mol, XLogP of 4.24, 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-(1-methylpyrazol-4-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 77216198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).