(3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl) 4-methylbenzenesulfinate

C26H27NO4S — CID 145042369

IUPAC(3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl) 4-methylbenzenesulfinate
SMILESCOc1ccc2c(c1)CCN1Cc3c(OC)ccc(OS(=O)c4ccc(C)cc4)c3CC21
InChIInChI=1S/C26H27NO4S/c1-17-4-7-20(8-5-17)32(28)31-26-11-10-25(30-3)23-16-27-13-12-18-14-19(29-2)6-9-21(18)24(27)15-22(23)26/h4-11,14,24H,12-13,15-16H2,1-3H3
InChIKeyRMKHHHIDFOKNSD-UHFFFAOYSA-N
MW449.57 g/mol
LogP4.77
Rot. Bonds5

About (3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl) 4-methylbenzenesulfinate

(3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl) 4-methylbenzenesulfinate (PubChem CID 145042369) has the molecular formula C26H27NO4S and a molecular weight of 449.57 g/mol. Its IUPAC name is (3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl) 4-methylbenzenesulfinate.

Molecular Properties

Compound Name(3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl) 4-methylbenzenesulfinate
PubChem CID145042369
Molecular FormulaC26H27NO4S
Molecular Weight449.57 g/mol
Exact Mass449.17
IUPAC Name(3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl) 4-methylbenzenesulfinate
SMILESCOc1ccc2c(c1)CCN1Cc3c(OC)ccc(OS(=O)c4ccc(C)cc4)c3CC21
InChIInChI=1S/C26H27NO4S/c1-17-4-7-20(8-5-17)32(28)31-26-11-10-25(30-3)23-16-27-13-12-18-14-19(29-2)6-9-21(18)24(27)15-22(23)26/h4-11,14,24H,12-13,15-16H2,1-3H3
InChIKeyRMKHHHIDFOKNSD-UHFFFAOYSA-N
XLogP4.77
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
9,12-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,3-diol
CID 78011274
(3-hydroxy-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfinate
CID 156719421
(11bS)-9-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 67568151
(3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl) (E)-2-phenylethenesulfinate;ethane
CID 145042384
(3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) 3-fluorobenzenesulfinate
CID 145042667
(1S)-16,19-dimethoxy-5-oxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene
CID 71109798
(3-hydroxy-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfinate
CID 123274702
[2,10-dimethoxy-12-(piperidin-1-ylmethyl)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] 3-fluorobenzenesulfinate;methoxymethane
CID 145042430
(3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl)oxy-diphenylphosphane
CID 145042526
(4,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-yl) 4-methylbenzenesulfonate
CID 145042703
11-(benzenesulfonyl)-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 145042418

Frequently Asked Questions

What is the IUPAC name of (3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl) 4-methylbenzenesulfinate?
The IUPAC name of (3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl) 4-methylbenzenesulfinate (CID 145042369) is (3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl) 4-methylbenzenesulfinate.
What is the SMILES notation for (3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl) 4-methylbenzenesulfinate?
The canonical SMILES for (3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl) 4-methylbenzenesulfinate is COc1ccc2c(c1)CCN1Cc3c(OC)ccc(OS(=O)c4ccc(C)cc4)c3CC21.
What is the InChIKey of (3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl) 4-methylbenzenesulfinate?
The InChIKey is RMKHHHIDFOKNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4S/c1-17-4-7-20(8-5-17)32(28)31-26-11-10-25(30-3)23-16-27-13-12-18-14-19(29-2)6-9-21(18)24(27)15-22(23)26/h4-11,14,24H,12-13,15-16H2,1-3H3.
What are the key properties of (3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl) 4-methylbenzenesulfinate?
(3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl) 4-methylbenzenesulfinate has a molecular weight of 449.57 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl) 4-methylbenzenesulfinate is sourced from PubChem (CID 145042369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).