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

C27H29NO6S — CID 58033327

IUPAC(2,3,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate
SMILESCOc1cc2c(cc1OC)C1C(C)c3ccc(OC)c(OS(=O)(=O)c4ccccc4)c3CN1CC2
InChIInChI=1S/C27H29NO6S/c1-17-20-10-11-23(31-2)27(34-35(29,30)19-8-6-5-7-9-19)22(20)16-28-13-12-18-14-24(32-3)25(33-4)15-21(18)26(17)28/h5-11,14-15,17,26H,12-13,16H2,1-4H3
InChIKeyNLYIYWLWTHVGOV-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.70
Rot. Bonds6

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

(2,3,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate (PubChem CID 58033327) has the molecular formula C27H29NO6S and a molecular weight of 495.60 g/mol. Its IUPAC name is (2,3,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate.

Molecular Properties

Compound Name(2,3,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate
PubChem CID58033327
Molecular FormulaC27H29NO6S
Molecular Weight495.60 g/mol
Exact Mass495.17
IUPAC Name(2,3,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate
SMILESCOc1cc2c(cc1OC)C1C(C)c3ccc(OC)c(OS(=O)(=O)c4ccccc4)c3CN1CC2
InChIInChI=1S/C27H29NO6S/c1-17-20-10-11-23(31-2)27(34-35(29,30)19-8-6-5-7-9-19)22(20)16-28-13-12-18-14-24(32-3)25(33-4)15-21(18)26(17)28/h5-11,14-15,17,26H,12-13,16H2,1-4H3
InChIKeyNLYIYWLWTHVGOV-UHFFFAOYSA-N
XLogP4.70
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[9-(benzenesulfonyloxy)-2-benzoyloxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-13-yl] benzoate
CID 145042715
(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-(hydroxymethyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] benzenesulfonate
CID 58033305
(13aR)-2,9,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol
CID 16638059
(13R,13aS)-13-ethyl-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 10738745
(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) 2,4,6-trimethylbenzenesulfonate
CID 164617470
(2,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl) 3-fluorobenzenesulfonate
CID 145042655
(13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-3,5,6,8,13,13a-hexahydro-2H-isoquinolino[2,1-b]isoquinoline
CID 25164508
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
2,3,10-trimethoxy-9-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 175731855

Frequently Asked Questions

What is the IUPAC name of (2,3,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate?
The IUPAC name of (2,3,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate (CID 58033327) is (2,3,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate.
What is the SMILES notation for (2,3,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate?
The canonical SMILES for (2,3,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate is COc1cc2c(cc1OC)C1C(C)c3ccc(OC)c(OS(=O)(=O)c4ccccc4)c3CN1CC2.
What is the InChIKey of (2,3,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate?
The InChIKey is NLYIYWLWTHVGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO6S/c1-17-20-10-11-23(31-2)27(34-35(29,30)19-8-6-5-7-9-19)22(20)16-28-13-12-18-14-24(32-3)25(33-4)15-21(18)26(17)28/h5-11,14-15,17,26H,12-13,16H2,1-4H3.
What are the key properties of (2,3,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate?
(2,3,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate has a molecular weight of 495.60 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate is sourced from PubChem (CID 58033327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).