[1-[(1-aminoisoquinolin-6-yl)amino]-2-[[2-(benzenesulfonyl)phenyl]methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate

C37H35F3N4O7S — CID 69114258

About [1-[(1-aminoisoquinolin-6-yl)amino]-2-[[2-(benzenesulfonyl)phenyl]methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate

[1-[(1-aminoisoquinolin-6-yl)amino]-2-[[2-(benzenesulfonyl)phenyl]methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 69114258) has the molecular formula C37H35F3N4O7S and a molecular weight of 736.77 g/mol. Its IUPAC name is [1-[(1-aminoisoquinolin-6-yl)amino]-2-[[2-(benzenesulfonyl)phenyl]methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[(1-aminoisoquinolin-6-yl)amino]-2-[[2-(benzenesulfonyl)phenyl]methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate
• PubChem CID: 69114258
• Molecular Formula: C37H35F3N4O7S
• Molecular Weight: 736.77 g/mol
• Exact Mass: 736.22
• IUPAC Name: [1-[(1-aminoisoquinolin-6-yl)amino]-2-[[2-(benzenesulfonyl)phenyl]methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate
• SMILES: CCOc1cc(C(Nc2ccc3c(N)nccc3c2)(OC(=O)C(F)(F)F)C(=O)NCc2ccccc2S(=O)(=O)c2ccccc2)ccc1OC(C)C
• InChI: InChI=1S/C37H35F3N4O7S/c1-4-49-31-21-26(14-17-30(31)50-23(2)3)36(51-35(46)37(38,39)40,44-27-15-16-29-24(20-27)18-19-42-33(29)41)34(45)43-22-25-10-8-9-13-32(25)52(47,48)28-11-6-5-7-12-28/h5-21,23,44H,4,22H2,1-3H3,(H2,41,42)(H,43,45)
• InChIKey: KNAFNBZTVGSAQD-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 158.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.77
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(1-aminoisoquinolin-6-yl)amino]-2-[[2-(benzenesulfonyl)phenyl]methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[(1-aminoisoquinolin-6-yl)amino]-2-[[2-(benzenesulfonyl)phenyl]methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate (CID 69114258) is [1-[(1-aminoisoquinolin-6-yl)amino]-2-[[2-(benzenesulfonyl)phenyl]methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[(1-aminoisoquinolin-6-yl)amino]-2-[[2-(benzenesulfonyl)phenyl]methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[(1-aminoisoquinolin-6-yl)amino]-2-[[2-(benzenesulfonyl)phenyl]methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)(OC(=O)C(F)(F)F)C(=O)NCc2ccccc2S(=O)(=O)c2ccccc2)ccc1OC(C)C.

What is the InChIKey of [1-[(1-aminoisoquinolin-6-yl)amino]-2-[[2-(benzenesulfonyl)phenyl]methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?

The InChIKey is KNAFNBZTVGSAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F3N4O7S/c1-4-49-31-21-26(14-17-30(31)50-23(2)3)36(51-35(46)37(38,39)40,44-27-15-16-29-24(20-27)18-19-42-33(29)41)34(45)43-22-25-10-8-9-13-32(25)52(47,48)28-11-6-5-7-12-28/h5-21,23,44H,4,22H2,1-3H3,(H2,41,42)(H,43,45).

What are the key properties of [1-[(1-aminoisoquinolin-6-yl)amino]-2-[[2-(benzenesulfonyl)phenyl]methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?

[1-[(1-aminoisoquinolin-6-yl)amino]-2-[[2-(benzenesulfonyl)phenyl]methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 736.77 g/mol, XLogP of 6.52, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1-aminoisoquinolin-6-yl)amino]-2-[[2-(benzenesulfonyl)phenyl]methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69114258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).