[2,10-dimethoxy-12-(piperidin-1-ylmethyl)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] 3-fluorobenzenesulfinate;methoxymethane

C33H41FN2O5S — CID 145042430

IUPAC[2,10-dimethoxy-12-(piperidin-1-ylmethyl)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] 3-fluorobenzenesulfinate;methoxymethane
SMILESCOC.COc1ccc2c(c1)C1Cc3c(CN4CCCCC4)cc(OC)c(OS(=O)c4cccc(F)c4)c3CN1CC2
InChIInChI=1S/C31H35FN2O4S.C2H6O/c1-36-24-10-9-21-11-14-34-20-28-26(18-29(34)27(21)17-24)22(19-33-12-4-3-5-13-33)15-30(37-2)31(28)38-39(35)25-8-6-7-23(32)16-25;1-3-2/h6-10,15-17,29H,3-5,11-14,18-20H2,1-2H3;1-2H3
InChIKeyAKJDCOFQAJICDH-UHFFFAOYSA-N
MW596.77 g/mol
LogP5.85
Rot. Bonds7

About [2,10-dimethoxy-12-(piperidin-1-ylmethyl)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] 3-fluorobenzenesulfinate;methoxymethane

[2,10-dimethoxy-12-(piperidin-1-ylmethyl)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] 3-fluorobenzenesulfinate;methoxymethane (PubChem CID 145042430) has the molecular formula C33H41FN2O5S and a molecular weight of 596.77 g/mol. Its IUPAC name is [2,10-dimethoxy-12-(piperidin-1-ylmethyl)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] 3-fluorobenzenesulfinate;methoxymethane.

Molecular Properties

Compound Name[2,10-dimethoxy-12-(piperidin-1-ylmethyl)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] 3-fluorobenzenesulfinate;methoxymethane
PubChem CID145042430
Molecular FormulaC33H41FN2O5S
Molecular Weight596.77 g/mol
Exact Mass596.27
IUPAC Name[2,10-dimethoxy-12-(piperidin-1-ylmethyl)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] 3-fluorobenzenesulfinate;methoxymethane
SMILESCOC.COc1ccc2c(c1)C1Cc3c(CN4CCCCC4)cc(OC)c(OS(=O)c4cccc(F)c4)c3CN1CC2
InChIInChI=1S/C31H35FN2O4S.C2H6O/c1-36-24-10-9-21-11-14-34-20-28-26(18-29(34)27(21)17-24)22(19-33-12-4-3-5-13-33)15-30(37-2)31(28)38-39(35)25-8-6-7-23(32)16-25;1-3-2/h6-10,15-17,29H,3-5,11-14,18-20H2,1-2H3;1-2H3
InChIKeyAKJDCOFQAJICDH-UHFFFAOYSA-N
XLogP5.85
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2,10-dimethoxy-12-(piperidin-1-ylmethyl)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] 3-fluorobenzenesulfinate;methoxymethane with MolForge

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Related Compounds

(3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) 3-fluorobenzenesulfinate
CID 145042667
(19-methoxy-5,8-dioxa-14-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,17,19,21-hexaen-20-yl) 3-fluorobenzenesulfinate
CID 145042644
(3-hydroxy-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfinate
CID 123274702
(3-hydroxy-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfinate
CID 156719421
(3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl) 4-methylbenzenesulfinate
CID 145042369
1-fluoro-4-(methoxymethyl)benzene;(19-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaen-10-yl)methanol
CID 145375359
(1R)-6,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene
CID 137467201
10-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 23333695
1-[(2-fluoro-5-methoxyphenyl)methyl]piperidine
CID 22372485
ethane;9-ethoxy-10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 145042387
(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
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 43033960

Frequently Asked Questions

What is the IUPAC name of [2,10-dimethoxy-12-(piperidin-1-ylmethyl)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] 3-fluorobenzenesulfinate;methoxymethane?
The IUPAC name of [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) is [2,10-dimethoxy-12-(piperidin-1-ylmethyl)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] 3-fluorobenzenesulfinate;methoxymethane.
What is the SMILES notation for [2,10-dimethoxy-12-(piperidin-1-ylmethyl)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] 3-fluorobenzenesulfinate;methoxymethane?
The canonical SMILES for [2,10-dimethoxy-12-(piperidin-1-ylmethyl)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] 3-fluorobenzenesulfinate;methoxymethane is COC.COc1ccc2c(c1)C1Cc3c(CN4CCCCC4)cc(OC)c(OS(=O)c4cccc(F)c4)c3CN1CC2.
What is the InChIKey of [2,10-dimethoxy-12-(piperidin-1-ylmethyl)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] 3-fluorobenzenesulfinate;methoxymethane?
The InChIKey is AKJDCOFQAJICDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2O4S.C2H6O/c1-36-24-10-9-21-11-14-34-20-28-26(18-29(34)27(21)17-24)22(19-33-12-4-3-5-13-33)15-30(37-2)31(28)38-39(35)25-8-6-7-23(32)16-25;1-3-2/h6-10,15-17,29H,3-5,11-14,18-20H2,1-2H3;1-2H3.
What are the key properties of [2,10-dimethoxy-12-(piperidin-1-ylmethyl)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] 3-fluorobenzenesulfinate;methoxymethane?
[2,10-dimethoxy-12-(piperidin-1-ylmethyl)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] 3-fluorobenzenesulfinate;methoxymethane has a molecular weight of 596.77 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,10-dimethoxy-12-(piperidin-1-ylmethyl)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] 3-fluorobenzenesulfinate;methoxymethane is sourced from PubChem (CID 145042430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).