[2-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate

C24H25F3N2O6S — CID 22132556

IUPAC[2-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C24H25F3N2O6S/c25-24(26,27)36(31,32)35-20-6-5-18-9-12-29(15-19(18)14-20)11-2-1-10-28-23(30)8-4-17-3-7-21-22(13-17)34-16-33-21/h3-8,13-14H,1-2,9-12,15-16H2,(H,28,30)/b8-4+
InChIKeyFEUSSIUIPOJJOJ-XBXARRHUSA-N
MW526.53 g/mol
LogP3.61
Rot. Bonds9

About [2-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate

[2-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate (PubChem CID 22132556) has the molecular formula C24H25F3N2O6S and a molecular weight of 526.53 g/mol. Its IUPAC name is [2-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
PubChem CID22132556
Molecular FormulaC24H25F3N2O6S
Molecular Weight526.53 g/mol
Exact Mass526.14
IUPAC Name[2-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C24H25F3N2O6S/c25-24(26,27)36(31,32)35-20-6-5-18-9-12-29(15-19(18)14-20)11-2-1-10-28-23(30)8-4-17-3-7-21-22(13-17)34-16-33-21/h3-8,13-14H,1-2,9-12,15-16H2,(H,28,30)/b8-4+
InChIKeyFEUSSIUIPOJJOJ-XBXARRHUSA-N
XLogP3.61
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.53
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [2-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate (CID 22132556) is [2-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate is O=C(/C=C/c1ccc2c(c1)OCO2)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1.
What is the InChIKey of [2-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
The InChIKey is FEUSSIUIPOJJOJ-XBXARRHUSA-N. The full InChI is InChI=1S/C24H25F3N2O6S/c25-24(26,27)36(31,32)35-20-6-5-18-9-12-29(15-19(18)14-20)11-2-1-10-28-23(30)8-4-17-3-7-21-22(13-17)34-16-33-21/h3-8,13-14H,1-2,9-12,15-16H2,(H,28,30)/b8-4+.
What are the key properties of [2-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
[2-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate has a molecular weight of 526.53 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 22132556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).