[4-[[2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethylamino]methyl]-4-phenylcyclohexyl] N-methylcarbamate;2,2,2-trifluoroacetic acid

C36H37F3N4O6 — CID 173038966

About [4-[[2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethylamino]methyl]-4-phenylcyclohexyl] N-methylcarbamate;2,2,2-trifluoroacetic acid

[4-[[2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethylamino]methyl]-4-phenylcyclohexyl] N-methylcarbamate;2,2,2-trifluoroacetic acid (PubChem CID 173038966) has the molecular formula C36H37F3N4O6 and a molecular weight of 678.71 g/mol. Its IUPAC name is [4-[[2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethylamino]methyl]-4-phenylcyclohexyl] N-methylcarbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [4-[[2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethylamino]methyl]-4-phenylcyclohexyl] N-methylcarbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 173038966
• Molecular Formula: C36H37F3N4O6
• Molecular Weight: 678.71 g/mol
• Exact Mass: 678.27
• IUPAC Name: [4-[[2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethylamino]methyl]-4-phenylcyclohexyl] N-methylcarbamate;2,2,2-trifluoroacetic acid
• SMILES: CNC(=O)OC1CCC(CNCCn2c(C#N)c(-c3ccccc3)c3cc(OC)ccc3c2=O)(c2ccccc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H36N4O4.C2HF3O2/c1-36-33(40)42-26-15-17-34(18-16-26,25-11-7-4-8-12-25)23-37-19-20-38-30(22-35)31(24-9-5-3-6-10-24)29-21-27(41-2)13-14-28(29)32(38)39;3-2(4,5)1(6)7/h3-14,21,26,37H,15-20,23H2,1-2H3,(H,36,40);(H,6,7)
• InChIKey: ZLYTWFUGKQDYAK-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 142.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.71
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethylamino]methyl]-4-phenylcyclohexyl] N-methylcarbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of [4-[[2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethylamino]methyl]-4-phenylcyclohexyl] N-methylcarbamate;2,2,2-trifluoroacetic acid (CID 173038966) is [4-[[2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethylamino]methyl]-4-phenylcyclohexyl] N-methylcarbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [4-[[2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethylamino]methyl]-4-phenylcyclohexyl] N-methylcarbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [4-[[2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethylamino]methyl]-4-phenylcyclohexyl] N-methylcarbamate;2,2,2-trifluoroacetic acid is CNC(=O)OC1CCC(CNCCn2c(C#N)c(-c3ccccc3)c3cc(OC)ccc3c2=O)(c2ccccc2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of [4-[[2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethylamino]methyl]-4-phenylcyclohexyl] N-methylcarbamate;2,2,2-trifluoroacetic acid?

The InChIKey is ZLYTWFUGKQDYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O4.C2HF3O2/c1-36-33(40)42-26-15-17-34(18-16-26,25-11-7-4-8-12-25)23-37-19-20-38-30(22-35)31(24-9-5-3-6-10-24)29-21-27(41-2)13-14-28(29)32(38)39;3-2(4,5)1(6)7/h3-14,21,26,37H,15-20,23H2,1-2H3,(H,36,40);(H,6,7).

What are the key properties of [4-[[2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethylamino]methyl]-4-phenylcyclohexyl] N-methylcarbamate;2,2,2-trifluoroacetic acid?

[4-[[2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethylamino]methyl]-4-phenylcyclohexyl] N-methylcarbamate;2,2,2-trifluoroacetic acid has a molecular weight of 678.71 g/mol, XLogP of 6.01, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethylamino]methyl]-4-phenylcyclohexyl] N-methylcarbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173038966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).