[4-methyl-3-[1-methyl-2-(oxetan-3-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] trifluoromethanesulfonate

C21H28F3NO4S — CID 145186932

IUPAC[4-methyl-3-[1-methyl-2-(oxetan-3-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] trifluoromethanesulfonate
SMILESCc1ccc(OS(=O)(=O)C(F)(F)F)cc1C12CCCCC1C(C)N(C1COC1)CC2
InChIInChI=1S/C21H28F3NO4S/c1-14-6-7-17(29-30(26,27)21(22,23)24)11-19(14)20-8-4-3-5-18(20)15(2)25(10-9-20)16-12-28-13-16/h6-7,11,15-16,18H,3-5,8-10,12-13H2,1-2H3
InChIKeyRPJUTZPHCABFLN-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.14
Rot. Bonds4

About [4-methyl-3-[1-methyl-2-(oxetan-3-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] trifluoromethanesulfonate

[4-methyl-3-[1-methyl-2-(oxetan-3-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] trifluoromethanesulfonate (PubChem CID 145186932) has the molecular formula C21H28F3NO4S and a molecular weight of 447.52 g/mol. Its IUPAC name is [4-methyl-3-[1-methyl-2-(oxetan-3-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-methyl-3-[1-methyl-2-(oxetan-3-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] trifluoromethanesulfonate
PubChem CID145186932
Molecular FormulaC21H28F3NO4S
Molecular Weight447.52 g/mol
Exact Mass447.17
IUPAC Name[4-methyl-3-[1-methyl-2-(oxetan-3-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] trifluoromethanesulfonate
SMILESCc1ccc(OS(=O)(=O)C(F)(F)F)cc1C12CCCCC1C(C)N(C1COC1)CC2
InChIInChI=1S/C21H28F3NO4S/c1-14-6-7-17(29-30(26,27)21(22,23)24)11-19(14)20-8-4-3-5-18(20)15(2)25(10-9-20)16-12-28-13-16/h6-7,11,15-16,18H,3-5,8-10,12-13H2,1-2H3
InChIKeyRPJUTZPHCABFLN-UHFFFAOYSA-N
XLogP4.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-methyl-3-[1-methyl-2-(oxetan-3-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] trifluoromethanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

[17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
CID 59255003
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
CID 134490421
[8-(cyclopropylmethyl)-7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl] trifluoromethanesulfonate
CID 143136316
5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-2,4-dimethylaniline
CID 145186946
3-[(1R,4aR,8aR)-2-(cyclopropylmethyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]-4-methylbenzamide
CID 146226382
(7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl) trifluoromethanesulfonate;2-methylbutane
CID 143136313
N-[2-amino-5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-methylphenyl]-2-chloroacetamide
CID 145186929
(1R,9R,10R)-17-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 121267590
ethyl (1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 44537524
[2-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-6-methoxyphenyl] trifluoromethanesulfonate
CID 102234491
(1S,9S,10R)-17-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-triene
CID 166958074
[3-(2-ethyl-1-hydroxycyclohexyl)phenyl] trifluoromethanesulfonate
CID 58912078

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[1-methyl-2-(oxetan-3-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-methyl-3-[1-methyl-2-(oxetan-3-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] trifluoromethanesulfonate (CID 145186932) is [4-methyl-3-[1-methyl-2-(oxetan-3-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-methyl-3-[1-methyl-2-(oxetan-3-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-methyl-3-[1-methyl-2-(oxetan-3-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] trifluoromethanesulfonate is Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1C12CCCCC1C(C)N(C1COC1)CC2.
What is the InChIKey of [4-methyl-3-[1-methyl-2-(oxetan-3-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is RPJUTZPHCABFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3NO4S/c1-14-6-7-17(29-30(26,27)21(22,23)24)11-19(14)20-8-4-3-5-18(20)15(2)25(10-9-20)16-12-28-13-16/h6-7,11,15-16,18H,3-5,8-10,12-13H2,1-2H3.
What are the key properties of [4-methyl-3-[1-methyl-2-(oxetan-3-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] trifluoromethanesulfonate?
[4-methyl-3-[1-methyl-2-(oxetan-3-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 447.52 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-[1-methyl-2-(oxetan-3-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 145186932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).