[3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinolin-9-yl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate

C25H24F9N3O10S4 — CID 161271620

IUPAC[3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinolin-9-yl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCOc1cc2c(cc1OS(=O)(=O)C(F)(F)F)-c1c(-c3cccs3)nc(C(=O)N(C)C(C)(C)C)n1CC2.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H24F3N3O5S2.C2F6O5S2/c1-22(2,3)28(4)21(30)20-27-18(17-7-6-10-35-17)19-14-12-16(34-36(31,32)23(24,25)26)15(33-5)11-13(14)8-9-29(19)20;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h6-7,10-12H,8-9H2,1-5H3;
InChIKeyVDWXDXAFNTYQNT-UHFFFAOYSA-N
MW825.73 g/mol
LogP5.64
Rot. Bonds7

About [3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinolin-9-yl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate

[3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinolin-9-yl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 161271620) has the molecular formula C25H24F9N3O10S4 and a molecular weight of 825.73 g/mol. Its IUPAC name is [3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinolin-9-yl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinolin-9-yl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID161271620
Molecular FormulaC25H24F9N3O10S4
Molecular Weight825.73 g/mol
Exact Mass825.02
IUPAC Name[3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinolin-9-yl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCOc1cc2c(cc1OS(=O)(=O)C(F)(F)F)-c1c(-c3cccs3)nc(C(=O)N(C)C(C)(C)C)n1CC2.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H24F3N3O5S2.C2F6O5S2/c1-22(2,3)28(4)21(30)20-27-18(17-7-6-10-35-17)19-14-12-16(34-36(31,32)23(24,25)26)15(33-5)11-13(14)8-9-29(19)20;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h6-7,10-12H,8-9H2,1-5H3;
InChIKeyVDWXDXAFNTYQNT-UHFFFAOYSA-N
XLogP5.64
TPSA168.24 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.73
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinolin-9-yl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinolin-9-yl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The IUPAC name of [3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinolin-9-yl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 161271620) is [3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinolin-9-yl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate.
What is the SMILES notation for [3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinolin-9-yl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The canonical SMILES for [3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinolin-9-yl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate is COc1cc2c(cc1OS(=O)(=O)C(F)(F)F)-c1c(-c3cccs3)nc(C(=O)N(C)C(C)(C)C)n1CC2.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinolin-9-yl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is VDWXDXAFNTYQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O5S2.C2F6O5S2/c1-22(2,3)28(4)21(30)20-27-18(17-7-6-10-35-17)19-14-12-16(34-36(31,32)23(24,25)26)15(33-5)11-13(14)8-9-29(19)20;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h6-7,10-12H,8-9H2,1-5H3;.
What are the key properties of [3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinolin-9-yl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
[3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinolin-9-yl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 825.73 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinolin-9-yl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 161271620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).