(3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl) (E)-2-phenylethenesulfinate;ethane

C29H33NO4S — CID 145042384

IUPAC(3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl) (E)-2-phenylethenesulfinate;ethane
SMILESCC.COc1ccc2c(c1)CCN1Cc3cc(OC)c(OS(=O)/C=C/c4ccccc4)cc3CC21
InChIInChI=1S/C27H27NO4S.C2H6/c1-30-23-8-9-24-20(14-23)10-12-28-18-22-17-26(31-2)27(16-21(22)15-25(24)28)32-33(29)13-11-19-6-4-3-5-7-19;1-2/h3-9,11,13-14,16-17,25H,10,12,15,18H2,1-2H3;1-2H3/b13-11+;
InChIKeyKBAYHTITBVTHCN-BNSHTTSQSA-N
MW491.65 g/mol
LogP6.10
Rot. Bonds6

About (3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl) (E)-2-phenylethenesulfinate;ethane

(3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl) (E)-2-phenylethenesulfinate;ethane (PubChem CID 145042384) has the molecular formula C29H33NO4S and a molecular weight of 491.65 g/mol. Its IUPAC name is (3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl) (E)-2-phenylethenesulfinate;ethane.

Molecular Properties

Compound Name(3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl) (E)-2-phenylethenesulfinate;ethane
PubChem CID145042384
Molecular FormulaC29H33NO4S
Molecular Weight491.65 g/mol
Exact Mass491.21
IUPAC Name(3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl) (E)-2-phenylethenesulfinate;ethane
SMILESCC.COc1ccc2c(c1)CCN1Cc3cc(OC)c(OS(=O)/C=C/c4ccccc4)cc3CC21
InChIInChI=1S/C27H27NO4S.C2H6/c1-30-23-8-9-24-20(14-23)10-12-28-18-22-17-26(31-2)27(16-21(22)15-25(24)28)32-33(29)13-11-19-6-4-3-5-7-19;1-2/h3-9,11,13-14,16-17,25H,10,12,15,18H2,1-2H3;1-2H3/b13-11+;
InChIKeyKBAYHTITBVTHCN-BNSHTTSQSA-N
XLogP6.10
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl)oxy-diphenylphosphane
CID 145042526
11-(benzenesulfonyl)-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 145042418
(3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) 3-fluorobenzenesulfinate
CID 145042667
(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
11-(2,4-difluorophenyl)sulfanyloxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 145042349
(3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl) 4-methylbenzenesulfinate
CID 145042369
(3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) ethanesulfonate
CID 145042706
(13aR)-11-methoxy-2,3-dimethyl-10-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 118477573
(11bS)-9-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 67568151
(2,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl) 3-fluorobenzenesulfonate
CID 145042655
[12-chloro-3,10-dimethoxy-9-[(E)-3-phenylprop-2-enoyl]oxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl] (E)-3-phenylprop-2-enoate
CID 68948969
2-(2,4-dimethoxyphenyl)-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 46633684

Frequently Asked Questions

What is the IUPAC name of (3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl) (E)-2-phenylethenesulfinate;ethane?
The IUPAC name of (3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl) (E)-2-phenylethenesulfinate;ethane (CID 145042384) is (3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl) (E)-2-phenylethenesulfinate;ethane.
What is the SMILES notation for (3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl) (E)-2-phenylethenesulfinate;ethane?
The canonical SMILES for (3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl) (E)-2-phenylethenesulfinate;ethane is CC.COc1ccc2c(c1)CCN1Cc3cc(OC)c(OS(=O)/C=C/c4ccccc4)cc3CC21.
What is the InChIKey of (3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl) (E)-2-phenylethenesulfinate;ethane?
The InChIKey is KBAYHTITBVTHCN-BNSHTTSQSA-N. The full InChI is InChI=1S/C27H27NO4S.C2H6/c1-30-23-8-9-24-20(14-23)10-12-28-18-22-17-26(31-2)27(16-21(22)15-25(24)28)32-33(29)13-11-19-6-4-3-5-7-19;1-2/h3-9,11,13-14,16-17,25H,10,12,15,18H2,1-2H3;1-2H3/b13-11+;.
What are the key properties of (3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl) (E)-2-phenylethenesulfinate;ethane?
(3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl) (E)-2-phenylethenesulfinate;ethane has a molecular weight of 491.65 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl) (E)-2-phenylethenesulfinate;ethane is sourced from PubChem (CID 145042384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).