(2,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl) 3-fluorobenzenesulfonate

C26H26FNO6S — CID 145042655

IUPAC(2,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl) 3-fluorobenzenesulfonate
SMILESCOc1cc2c(cc1OC)CN1CCc3cc(OS(=O)(=O)c4cccc(F)c4)c(OC)cc3C1C2
InChIInChI=1S/C26H26FNO6S/c1-31-23-11-17-9-22-21-14-25(33-3)26(34-35(29,30)20-6-4-5-19(27)13-20)10-16(21)7-8-28(22)15-18(17)12-24(23)32-2/h4-6,10-14,22H,7-9,15H2,1-3H3
InChIKeyHMCDAQCKCHKNAW-UHFFFAOYSA-N
MW499.56 g/mol
LogP4.27
Rot. Bonds6

About (2,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl) 3-fluorobenzenesulfonate

(2,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl) 3-fluorobenzenesulfonate (PubChem CID 145042655) has the molecular formula C26H26FNO6S and a molecular weight of 499.56 g/mol. Its IUPAC name is (2,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl) 3-fluorobenzenesulfonate.

Molecular Properties

Compound Name(2,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl) 3-fluorobenzenesulfonate
PubChem CID145042655
Molecular FormulaC26H26FNO6S
Molecular Weight499.56 g/mol
Exact Mass499.15
IUPAC Name(2,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl) 3-fluorobenzenesulfonate
SMILESCOc1cc2c(cc1OC)CN1CCc3cc(OS(=O)(=O)c4cccc(F)c4)c(OC)cc3C1C2
InChIInChI=1S/C26H26FNO6S/c1-31-23-11-17-9-22-21-14-25(33-3)26(34-35(29,30)20-6-4-5-19(27)13-20)10-16(21)7-8-28(22)15-18(17)12-24(23)32-2/h4-6,10-14,22H,7-9,15H2,1-3H3
InChIKeyHMCDAQCKCHKNAW-UHFFFAOYSA-N
XLogP4.27
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl) 3-fluorobenzenesulfonate 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

[11-(3-fluorophenyl)sulfonyloxy-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl] acetate
CID 145042594
(3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) 3-fluorobenzenesulfinate
CID 145042667
(3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) ethanesulfonate
CID 145042706
18-(3-fluorophenyl)sulfanyloxy-17-methoxy-5,7-dioxa-6λ4-thia-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene 6-oxide
CID 145042395
2-(3-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 983821
11-(2,4-difluorophenyl)sulfanyloxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 145042349
(13aS)-2,3,9,10,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-2,3,9,12-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;(13aS)-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,9,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 158268296
(2,3,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate
CID 58033327
(19-methoxy-5,8-dioxa-14-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,17,19,21-hexaen-20-yl) 3-fluorobenzenesulfinate
CID 145042644
[2-(hydroxymethyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] benzenesulfonate
CID 58033305
20-(3-fluorophenyl)sulfanyloxy-19-methoxy-5,8-dioxa-14-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,17,19,21-hexaene
CID 145042653
(3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl)oxy-diphenylphosphane
CID 145042526

Frequently Asked Questions

What is the IUPAC name of (2,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl) 3-fluorobenzenesulfonate?
The IUPAC name of (2,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl) 3-fluorobenzenesulfonate (CID 145042655) is (2,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl) 3-fluorobenzenesulfonate.
What is the SMILES notation for (2,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl) 3-fluorobenzenesulfonate?
The canonical SMILES for (2,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl) 3-fluorobenzenesulfonate is COc1cc2c(cc1OC)CN1CCc3cc(OS(=O)(=O)c4cccc(F)c4)c(OC)cc3C1C2.
What is the InChIKey of (2,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl) 3-fluorobenzenesulfonate?
The InChIKey is HMCDAQCKCHKNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO6S/c1-31-23-11-17-9-22-21-14-25(33-3)26(34-35(29,30)20-6-4-5-19(27)13-20)10-16(21)7-8-28(22)15-18(17)12-24(23)32-2/h4-6,10-14,22H,7-9,15H2,1-3H3.
What are the key properties of (2,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl) 3-fluorobenzenesulfonate?
(2,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl) 3-fluorobenzenesulfonate has a molecular weight of 499.56 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl) 3-fluorobenzenesulfonate is sourced from PubChem (CID 145042655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).