2-[3-[3-[5-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide

C33H33F3N6O2 — CID 139360574

About 2-[3-[3-[5-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide

2-[3-[3-[5-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide (PubChem CID 139360574) has the molecular formula C33H33F3N6O2 and a molecular weight of 602.66 g/mol. Its IUPAC name is 2-[3-[3-[5-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide.

Molecular Properties

• Compound Name: 2-[3-[3-[5-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide
• PubChem CID: 139360574
• Molecular Formula: C33H33F3N6O2
• Molecular Weight: 602.66 g/mol
• Exact Mass: 602.26
• IUPAC Name: 2-[3-[3-[5-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide
• SMILES: C/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCc6cc(C#N)ccc6C5)cc4C(F)(F)F)C3=O)c2)COC1)NNC
• InChI: InChI=1S/C33H33F3N6O2/c1-38-30(40-39-2)14-32(19-44-20-32)25-4-3-5-26(13-25)42-18-28-27(31(42)43)11-22(12-29(28)33(34,35)36)16-41-9-8-23-10-21(15-37)6-7-24(23)17-41/h3-7,10-13,39H,8-9,14,16-20H2,1-2H3,(H,38,40)
• InChIKey: ALVLAHNYHJCINJ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 92.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.66
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[5-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide?

The IUPAC name of 2-[3-[3-[5-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide (CID 139360574) is 2-[3-[3-[5-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide.

What is the SMILES notation for 2-[3-[3-[5-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide?

The canonical SMILES for 2-[3-[3-[5-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide is C/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCc6cc(C#N)ccc6C5)cc4C(F)(F)F)C3=O)c2)COC1)NNC.

What is the InChIKey of 2-[3-[3-[5-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide?

The InChIKey is ALVLAHNYHJCINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O2/c1-38-30(40-39-2)14-32(19-44-20-32)25-4-3-5-26(13-25)42-18-28-27(31(42)43)11-22(12-29(28)33(34,35)36)16-41-9-8-23-10-21(15-37)6-7-24(23)17-41/h3-7,10-13,39H,8-9,14,16-20H2,1-2H3,(H,38,40).

What are the key properties of 2-[3-[3-[5-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide?

2-[3-[3-[5-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide has a molecular weight of 602.66 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[5-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide is sourced from PubChem (CID 139360574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).