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

C54H85F2K2N2O12S- — CID 160541356

IUPACdipotassium;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
SMILESC.C.COc1cc2c(cc1OC)[C@H]1C[C@@H](OCCCOS(=O)(=O)c3ccc(C)cc3)[C@H](CC(C)C)CN1CC2.COc1cc2c(cc1OC)[C@H]1C[C@@H](OCCC[18F])[C@H](CC(C)C)CN1CC2.O=CO[O-].[18F-].[H-].[K+].[K+]
InChIInChI=1S/C29H41NO6S.C22H34FNO3.CH2O3.2CH4.FH.2K.H/c1-20(2)15-23-19-30-12-11-22-16-28(33-4)29(34-5)17-25(22)26(30)18-27(23)35-13-6-14-36-37(31,32)24-9-7-21(3)8-10-24;1-15(2)10-17-14-24-8-6-16-11-21(25-3)22(26-4)12-18(16)19(24)13-20(17)27-9-5-7-23;2-1-4-3;;;;;;/h7-10,16-17,20,23,26-27H,6,11-15,18-19H2,1-5H3;11-12,15,17,19-20H,5-10,13-14H2,1-4H3;1,3H;2*1H4;1H;;;/q;;;;;;2*+1;-1/p-2/t23-,26-,27-;17-,19-,20-;;;;;;;/m11......./s1/i;23-1;;;;1-1;;;
InChIKeyWHFZFMRALVRTMV-NUVBXINNSA-L
MW1100.54 g/mol
LogP0.40
Rot. Bonds20

About 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

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 (PubChem CID 160541356) has the molecular formula C54H85F2K2N2O12S- and a molecular weight of 1100.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedipotassium;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
PubChem CID160541356
Molecular FormulaC54H85F2K2N2O12S-
Molecular Weight1100.54 g/mol
Exact Mass1099.51
IUPAC Namedipotassium;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
SMILESC.C.COc1cc2c(cc1OC)[C@H]1C[C@@H](OCCCOS(=O)(=O)c3ccc(C)cc3)[C@H](CC(C)C)CN1CC2.COc1cc2c(cc1OC)[C@H]1C[C@@H](OCCC[18F])[C@H](CC(C)C)CN1CC2.O=CO[O-].[18F-].[H-].[K+].[K+]
InChIInChI=1S/C29H41NO6S.C22H34FNO3.CH2O3.2CH4.FH.2K.H/c1-20(2)15-23-19-30-12-11-22-16-28(33-4)29(34-5)17-25(22)26(30)18-27(23)35-13-6-14-36-37(31,32)24-9-7-21(3)8-10-24;1-15(2)10-17-14-24-8-6-16-11-21(25-3)22(26-4)12-18(16)19(24)13-20(17)27-9-5-7-23;2-1-4-3;;;;;;/h7-10,16-17,20,23,26-27H,6,11-15,18-19H2,1-5H3;11-12,15,17,19-20H,5-10,13-14H2,1-4H3;1,3H;2*1H4;1H;;;/q;;;;;;2*+1;-1/p-2/t23-,26-,27-;17-,19-,20-;;;;;;;/m11......./s1/i;23-1;;;;1-1;;;
InChIKeyWHFZFMRALVRTMV-NUVBXINNSA-L
XLogP0.40
TPSA154.59 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.54
LogP ≤ 50.40
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;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 with MolForge

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Related Compounds

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
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
(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
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,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-[[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
9-ethoxy-10-(3-fluoropropoxy)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 164622014
9-(3-fluoropropoxy)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 74079718
(2R,11bS)-2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9-carbaldehyde
CID 163586476

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.COc1cc2c(cc1OC)[C@H]1C[C@@H](OCCCOS(=O)(=O)c3ccc(C)cc3)[C@H](CC(C)C)CN1CC2.COc1cc2c(cc1OC)[C@H]1C[C@@H](OCCC[18F])[C@H](CC(C)C)CN1CC2.O=CO[O-].[18F-].[H-].[K+].[K+].
What is the InChIKey of 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?
The InChIKey is WHFZFMRALVRTMV-NUVBXINNSA-L. The full InChI is InChI=1S/C29H41NO6S.C22H34FNO3.CH2O3.2CH4.FH.2K.H/c1-20(2)15-23-19-30-12-11-22-16-28(33-4)29(34-5)17-25(22)26(30)18-27(23)35-13-6-14-36-37(31,32)24-9-7-21(3)8-10-24;1-15(2)10-17-14-24-8-6-16-11-21(25-3)22(26-4)12-18(16)19(24)13-20(17)27-9-5-7-23;2-1-4-3;;;;;;/h7-10,16-17,20,23,26-27H,6,11-15,18-19H2,1-5H3;11-12,15,17,19-20H,5-10,13-14H2,1-4H3;1,3H;2*1H4;1H;;;/q;;;;;;2*+1;-1/p-2/t23-,26-,27-;17-,19-,20-;;;;;;;/m11......./s1/i;23-1;;;;1-1;;;.
What are the key properties of 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?
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 has a molecular weight of 1100.54 g/mol, XLogP of 0.40, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160541356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).