dipotassium;2-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]ethyl 4-methylbenzenesulfonate;(2R,3R,11bR)-2-(2-(18F)fluoroethoxy)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;fluorine-18(1-);hydride;methane;oxido formate

C52H81F2K2N2O12S- — CID 158935487

IUPACdipotassium;2-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]ethyl 4-methylbenzenesulfonate;(2R,3R,11bR)-2-(2-(18F)fluoroethoxy)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;fluorine-18(1-);hydride;methane;oxido formate
SMILESC.C.COc1cc2c(cc1OC)[C@H]1C[C@@H](OCCOS(=O)(=O)c3ccc(C)cc3)[C@H](CC(C)C)CN1CC2.COc1cc2c(cc1OC)[C@H]1C[C@@H](OCC[18F])[C@H](CC(C)C)CN1CC2.O=CO[O-].[18F-].[H-].[K+].[K+]
InChIInChI=1S/C28H39NO6S.C21H32FNO3.CH2O3.2CH4.FH.2K.H/c1-19(2)14-22-18-29-11-10-21-15-27(32-4)28(33-5)16-24(21)25(29)17-26(22)34-12-13-35-36(30,31)23-8-6-20(3)7-9-23;1-14(2)9-16-13-23-7-5-15-10-20(24-3)21(25-4)11-17(15)18(23)12-19(16)26-8-6-22;2-1-4-3;;;;;;/h6-9,15-16,19,22,25-26H,10-14,17-18H2,1-5H3;10-11,14,16,18-19H,5-9,12-13H2,1-4H3;1,3H;2*1H4;1H;;;/q;;;;;;2*+1;-1/p-2/t22-,25-,26-;16-,18-,19-;;;;;;;/m11......./s1/i;22-1;;;;1-1;;;
InChIKeyYIJZOMGXXLUEHY-HOLUMRKHSA-L
MW1072.49 g/mol
LogP-0.38
Rot. Bonds18

About dipotassium;2-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]ethyl 4-methylbenzenesulfonate;(2R,3R,11bR)-2-(2-(18F)fluoroethoxy)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;fluorine-18(1-);hydride;methane;oxido formate

dipotassium;2-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]ethyl 4-methylbenzenesulfonate;(2R,3R,11bR)-2-(2-(18F)fluoroethoxy)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;fluorine-18(1-);hydride;methane;oxido formate (PubChem CID 158935487) has the molecular formula C52H81F2K2N2O12S- and a molecular weight of 1072.49 g/mol. Its IUPAC name is dipotassium;2-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]ethyl 4-methylbenzenesulfonate;(2R,3R,11bR)-2-(2-(18F)fluoroethoxy)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;fluorine-18(1-);hydride;methane;oxido formate.

Molecular Properties

Compound Namedipotassium;2-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]ethyl 4-methylbenzenesulfonate;(2R,3R,11bR)-2-(2-(18F)fluoroethoxy)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;fluorine-18(1-);hydride;methane;oxido formate
PubChem CID158935487
Molecular FormulaC52H81F2K2N2O12S-
Molecular Weight1072.49 g/mol
Exact Mass1071.48
IUPAC Namedipotassium;2-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]ethyl 4-methylbenzenesulfonate;(2R,3R,11bR)-2-(2-(18F)fluoroethoxy)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;fluorine-18(1-);hydride;methane;oxido formate
SMILESC.C.COc1cc2c(cc1OC)[C@H]1C[C@@H](OCCOS(=O)(=O)c3ccc(C)cc3)[C@H](CC(C)C)CN1CC2.COc1cc2c(cc1OC)[C@H]1C[C@@H](OCC[18F])[C@H](CC(C)C)CN1CC2.O=CO[O-].[18F-].[H-].[K+].[K+]
InChIInChI=1S/C28H39NO6S.C21H32FNO3.CH2O3.2CH4.FH.2K.H/c1-19(2)14-22-18-29-11-10-21-15-27(32-4)28(33-5)16-24(21)25(29)17-26(22)34-12-13-35-36(30,31)23-8-6-20(3)7-9-23;1-14(2)9-16-13-23-7-5-15-10-20(24-3)21(25-4)11-17(15)18(23)12-19(16)26-8-6-22;2-1-4-3;;;;;;/h6-9,15-16,19,22,25-26H,10-14,17-18H2,1-5H3;10-11,14,16,18-19H,5-9,12-13H2,1-4H3;1,3H;2*1H4;1H;;;/q;;;;;;2*+1;-1/p-2/t22-,25-,26-;16-,18-,19-;;;;;;;/m11......./s1/i;22-1;;;;1-1;;;
InChIKeyYIJZOMGXXLUEHY-HOLUMRKHSA-L
XLogP-0.38
TPSA154.59 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.49
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze dipotassium;2-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]ethyl 4-methylbenzenesulfonate;(2R,3R,11bR)-2-(2-(18F)fluoroethoxy)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;fluorine-18(1-);hydride;methane;oxido formate with MolForge

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Related Compounds

dipotassium;3-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]propyl 4-methylbenzenesulfonate;(2R,3R,11bR)-2-(3-(18F)fluoropropoxy)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;fluorine-18(1-);hydride;methane;oxido formate
CID 160541356
3-[[2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propyl 4-methylbenzenesulfonate
CID 163215972
4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butan-1-ol;4-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]butyl 4-methylbenzenesulfonate
CID 158525975
(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 161184875
(2R,3S,11bR)-9-(3-(18F)fluoropropoxy)-10-methoxy-2-methyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 23652609
[(2R,3R)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 147623713
(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2-carboxylic acid
CID 118302028
[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;hydrobromide
CID 153404761
(2R,3R,11bS)-2-hydroxy-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-10-carbaldehyde
CID 143406432
(2R,11bS)-2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9-carbaldehyde
CID 163586476
[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;oxalic acid
CID 164888931
(2R,3R,11bS)-2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 138531807

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]ethyl 4-methylbenzenesulfonate;(2R,3R,11bR)-2-(2-(18F)fluoroethoxy)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;fluorine-18(1-);hydride;methane;oxido formate?
The IUPAC name of dipotassium;2-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]ethyl 4-methylbenzenesulfonate;(2R,3R,11bR)-2-(2-(18F)fluoroethoxy)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;fluorine-18(1-);hydride;methane;oxido formate (CID 158935487) is dipotassium;2-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]ethyl 4-methylbenzenesulfonate;(2R,3R,11bR)-2-(2-(18F)fluoroethoxy)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;fluorine-18(1-);hydride;methane;oxido formate.
What is the SMILES notation for dipotassium;2-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]ethyl 4-methylbenzenesulfonate;(2R,3R,11bR)-2-(2-(18F)fluoroethoxy)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;fluorine-18(1-);hydride;methane;oxido formate?
The canonical SMILES for dipotassium;2-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]ethyl 4-methylbenzenesulfonate;(2R,3R,11bR)-2-(2-(18F)fluoroethoxy)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;fluorine-18(1-);hydride;methane;oxido formate is C.C.COc1cc2c(cc1OC)[C@H]1C[C@@H](OCCOS(=O)(=O)c3ccc(C)cc3)[C@H](CC(C)C)CN1CC2.COc1cc2c(cc1OC)[C@H]1C[C@@H](OCC[18F])[C@H](CC(C)C)CN1CC2.O=CO[O-].[18F-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;2-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]ethyl 4-methylbenzenesulfonate;(2R,3R,11bR)-2-(2-(18F)fluoroethoxy)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;fluorine-18(1-);hydride;methane;oxido formate?
The InChIKey is YIJZOMGXXLUEHY-HOLUMRKHSA-L. The full InChI is InChI=1S/C28H39NO6S.C21H32FNO3.CH2O3.2CH4.FH.2K.H/c1-19(2)14-22-18-29-11-10-21-15-27(32-4)28(33-5)16-24(21)25(29)17-26(22)34-12-13-35-36(30,31)23-8-6-20(3)7-9-23;1-14(2)9-16-13-23-7-5-15-10-20(24-3)21(25-4)11-17(15)18(23)12-19(16)26-8-6-22;2-1-4-3;;;;;;/h6-9,15-16,19,22,25-26H,10-14,17-18H2,1-5H3;10-11,14,16,18-19H,5-9,12-13H2,1-4H3;1,3H;2*1H4;1H;;;/q;;;;;;2*+1;-1/p-2/t22-,25-,26-;16-,18-,19-;;;;;;;/m11......./s1/i;22-1;;;;1-1;;;.
What are the key properties of dipotassium;2-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]ethyl 4-methylbenzenesulfonate;(2R,3R,11bR)-2-(2-(18F)fluoroethoxy)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;fluorine-18(1-);hydride;methane;oxido formate?
dipotassium;2-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]ethyl 4-methylbenzenesulfonate;(2R,3R,11bR)-2-(2-(18F)fluoroethoxy)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;fluorine-18(1-);hydride;methane;oxido formate has a molecular weight of 1072.49 g/mol, XLogP of -0.38, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]ethyl 4-methylbenzenesulfonate;(2R,3R,11bR)-2-(2-(18F)fluoroethoxy)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;fluorine-18(1-);hydride;methane;oxido formate is sourced from PubChem (CID 158935487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).