[2-(hydroxymethyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] benzenesulfonate

C26H27NO6S — CID 58033305

IUPAC[2-(hydroxymethyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] benzenesulfonate
SMILESCOc1cc2c(cc1CO)C1Cc3ccc(OC)c(OS(=O)(=O)c4ccccc4)c3CN1CC2
InChIInChI=1S/C26H27NO6S/c1-31-24-9-8-17-13-23-21-12-19(16-28)25(32-2)14-18(21)10-11-27(23)15-22(17)26(24)33-34(29,30)20-6-4-3-5-7-20/h3-9,12,14,23,28H,10-11,13,15-16H2,1-2H3
InChIKeyLLLJDTDQHRLRRN-UHFFFAOYSA-N
MW481.57 g/mol
LogP3.62
Rot. Bonds6

About [2-(hydroxymethyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] benzenesulfonate

[2-(hydroxymethyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] benzenesulfonate (PubChem CID 58033305) has the molecular formula C26H27NO6S and a molecular weight of 481.57 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] benzenesulfonate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] benzenesulfonate
PubChem CID58033305
Molecular FormulaC26H27NO6S
Molecular Weight481.57 g/mol
Exact Mass481.16
IUPAC Name[2-(hydroxymethyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] benzenesulfonate
SMILESCOc1cc2c(cc1CO)C1Cc3ccc(OC)c(OS(=O)(=O)c4ccccc4)c3CN1CC2
InChIInChI=1S/C26H27NO6S/c1-31-24-9-8-17-13-23-21-12-19(16-28)25(32-2)14-18(21)10-11-27(23)15-22(17)26(24)33-34(29,30)20-6-4-3-5-7-20/h3-9,12,14,23,28H,10-11,13,15-16H2,1-2H3
InChIKeyLLLJDTDQHRLRRN-UHFFFAOYSA-N
XLogP3.62
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate
CID 58033304
(3-ethoxy-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate
CID 58033336
(2,3,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate
CID 58033327
(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) 2,4,6-trimethylbenzenesulfonate
CID 164617470
(13aR)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 71261649
[9-(benzenesulfonyloxy)-2-benzoyloxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-13-yl] benzoate
CID 145042715
2,3,9-trimethoxy-10-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 175731940
3,9-dimethoxy-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 14011128
(13aS)-3-(hydroxymethyl)-9-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
CID 70317874
2,3,10-trimethoxy-9-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 175731855
(13aS)-2,3,10-trimethoxy-9-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 139343003
(3-hydroxy-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfinate
CID 123274702

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] benzenesulfonate?
The IUPAC name of [2-(hydroxymethyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] benzenesulfonate (CID 58033305) is [2-(hydroxymethyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] benzenesulfonate.
What is the SMILES notation for [2-(hydroxymethyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] benzenesulfonate?
The canonical SMILES for [2-(hydroxymethyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] benzenesulfonate is COc1cc2c(cc1CO)C1Cc3ccc(OC)c(OS(=O)(=O)c4ccccc4)c3CN1CC2.
What is the InChIKey of [2-(hydroxymethyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] benzenesulfonate?
The InChIKey is LLLJDTDQHRLRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6S/c1-31-24-9-8-17-13-23-21-12-19(16-28)25(32-2)14-18(21)10-11-27(23)15-22(17)26(24)33-34(29,30)20-6-4-3-5-7-20/h3-9,12,14,23,28H,10-11,13,15-16H2,1-2H3.
What are the key properties of [2-(hydroxymethyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] benzenesulfonate?
[2-(hydroxymethyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] benzenesulfonate has a molecular weight of 481.57 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] benzenesulfonate is sourced from PubChem (CID 58033305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).