(4,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-yl) 4-methylbenzenesulfonate

C26H27NO5S — CID 145042703

IUPAC(4,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-yl) 4-methylbenzenesulfonate
SMILESCOc1cccc2c1CN1CCc3c(OC)ccc(OS(=O)(=O)c4ccc(C)cc4)c3C1C2
InChIInChI=1S/C26H27NO5S/c1-17-7-9-19(10-8-17)33(28,29)32-25-12-11-24(31-3)20-13-14-27-16-21-18(15-22(27)26(20)25)5-4-6-23(21)30-2/h4-12,22H,13-16H2,1-3H3
InChIKeyHIJFXYDEVOSXIJ-UHFFFAOYSA-N
MW465.57 g/mol
LogP4.44
Rot. Bonds5

About (4,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-yl) 4-methylbenzenesulfonate

(4,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-yl) 4-methylbenzenesulfonate (PubChem CID 145042703) has the molecular formula C26H27NO5S and a molecular weight of 465.57 g/mol. Its IUPAC name is (4,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-yl) 4-methylbenzenesulfonate
PubChem CID145042703
Molecular FormulaC26H27NO5S
Molecular Weight465.57 g/mol
Exact Mass465.16
IUPAC Name(4,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-yl) 4-methylbenzenesulfonate
SMILESCOc1cccc2c1CN1CCc3c(OC)ccc(OS(=O)(=O)c4ccc(C)cc4)c3C1C2
InChIInChI=1S/C26H27NO5S/c1-17-7-9-19(10-8-17)33(28,29)32-25-12-11-24(31-3)20-13-14-27-16-21-18(15-22(27)26(20)25)5-4-6-23(21)30-2/h4-12,22H,13-16H2,1-3H3
InChIKeyHIJFXYDEVOSXIJ-UHFFFAOYSA-N
XLogP4.44
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-yl) 4-methylbenzenesulfonate?
The IUPAC name of (4,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-yl) 4-methylbenzenesulfonate (CID 145042703) is (4,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (4,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-yl) 4-methylbenzenesulfonate is COc1cccc2c1CN1CCc3c(OC)ccc(OS(=O)(=O)c4ccc(C)cc4)c3C1C2.
What is the InChIKey of (4,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-yl) 4-methylbenzenesulfonate?
The InChIKey is HIJFXYDEVOSXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5S/c1-17-7-9-19(10-8-17)33(28,29)32-25-12-11-24(31-3)20-13-14-27-16-21-18(15-22(27)26(20)25)5-4-6-23(21)30-2/h4-12,22H,13-16H2,1-3H3.
What are the key properties of (4,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-yl) 4-methylbenzenesulfonate?
(4,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-yl) 4-methylbenzenesulfonate has a molecular weight of 465.57 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 145042703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).