[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;ethyl (E)-3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]prop-2-enoate

C46H47Cl2F3N4O9S3 — CID 159426569

IUPAC[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;ethyl (E)-3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1=Cc2cccnc2C(C2CCN(SOOC)CC2)c2ccc(Cl)cc21.COOSN1CCC(C2c3ccc(Cl)cc3C(OS(=O)(=O)C(F)(F)F)=Cc3cccnc32)CC1
InChIInChI=1S/C25H27ClN2O4S.C21H20ClF3N2O5S2/c1-3-31-23(29)9-6-18-15-19-5-4-12-27-25(19)24(21-8-7-20(26)16-22(18)21)17-10-13-28(14-11-17)33-32-30-2;1-30-32-33-27-9-6-13(7-10-27)19-16-5-4-15(22)12-17(16)18(31-34(28,29)21(23,24)25)11-14-3-2-8-26-20(14)19/h4-9,12,15-17,24H,3,10-11,13-14H2,1-2H3;2-5,8,11-13,19H,6-7,9-10H2,1H3/b9-6+;
InChIKeyLQKVOZNNSPUICZ-MLBSPLJJSA-N
MW1024.00 g/mol
LogP11.09
Rot. Bonds13

About [13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;ethyl (E)-3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]prop-2-enoate

[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;ethyl (E)-3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]prop-2-enoate (PubChem CID 159426569) has the molecular formula C46H47Cl2F3N4O9S3 and a molecular weight of 1024.00 g/mol. Its IUPAC name is [13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;ethyl (E)-3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]prop-2-enoate.

Molecular Properties

Compound Name[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;ethyl (E)-3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]prop-2-enoate
PubChem CID159426569
Molecular FormulaC46H47Cl2F3N4O9S3
Molecular Weight1024.00 g/mol
Exact Mass1022.18
IUPAC Name[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;ethyl (E)-3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1=Cc2cccnc2C(C2CCN(SOOC)CC2)c2ccc(Cl)cc21.COOSN1CCC(C2c3ccc(Cl)cc3C(OS(=O)(=O)C(F)(F)F)=Cc3cccnc32)CC1
InChIInChI=1S/C25H27ClN2O4S.C21H20ClF3N2O5S2/c1-3-31-23(29)9-6-18-15-19-5-4-12-27-25(19)24(21-8-7-20(26)16-22(18)21)17-10-13-28(14-11-17)33-32-30-2;1-30-32-33-27-9-6-13(7-10-27)19-16-5-4-15(22)12-17(16)18(31-34(28,29)21(23,24)25)11-14-3-2-8-26-20(14)19/h4-9,12,15-17,24H,3,10-11,13-14H2,1-2H3;2-5,8,11-13,19H,6-7,9-10H2,1H3/b9-6+;
InChIKeyLQKVOZNNSPUICZ-MLBSPLJJSA-N
XLogP11.09
TPSA138.85 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001024.00
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze [13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;ethyl (E)-3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(2R)-13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 58707436
tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-10-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;formaldehyde;methane
CID 157409326
ethyl 4-[13-chloro-10-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 59677283
tert-butyl 4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethane
CID 142277754
ethyl 3-[2-(1-methylsulfonylpiperidin-4-yl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]prop-2-enoate
CID 72519554
13-chloro-2-(1-methylpiperidin-4-yl)-10-[2-(2-methylpyrrol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 59927593
1-(13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)ethanone
CID 59927682
13-chloro-9-(3-imidazol-1-yl-3-methylbut-1-enyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 72597824
tert-butyl 4-(13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate
CID 59677121
(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl) trifluoromethanesulfonate
CID 162578882
13-chloro-10-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethane;1-ethyl-2-methylimidazole
CID 142251798
3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-N,N-diethylpropanamide;3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid
CID 158624978

Frequently Asked Questions

What is the IUPAC name of [13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;ethyl (E)-3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]prop-2-enoate?
The IUPAC name of [13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;ethyl (E)-3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]prop-2-enoate (CID 159426569) is [13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;ethyl (E)-3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]prop-2-enoate.
What is the SMILES notation for [13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;ethyl (E)-3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]prop-2-enoate?
The canonical SMILES for [13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;ethyl (E)-3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]prop-2-enoate is CCOC(=O)/C=C/C1=Cc2cccnc2C(C2CCN(SOOC)CC2)c2ccc(Cl)cc21.COOSN1CCC(C2c3ccc(Cl)cc3C(OS(=O)(=O)C(F)(F)F)=Cc3cccnc32)CC1.
What is the InChIKey of [13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;ethyl (E)-3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]prop-2-enoate?
The InChIKey is LQKVOZNNSPUICZ-MLBSPLJJSA-N. The full InChI is InChI=1S/C25H27ClN2O4S.C21H20ClF3N2O5S2/c1-3-31-23(29)9-6-18-15-19-5-4-12-27-25(19)24(21-8-7-20(26)16-22(18)21)17-10-13-28(14-11-17)33-32-30-2;1-30-32-33-27-9-6-13(7-10-27)19-16-5-4-15(22)12-17(16)18(31-34(28,29)21(23,24)25)11-14-3-2-8-26-20(14)19/h4-9,12,15-17,24H,3,10-11,13-14H2,1-2H3;2-5,8,11-13,19H,6-7,9-10H2,1H3/b9-6+;.
What are the key properties of [13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;ethyl (E)-3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]prop-2-enoate?
[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;ethyl (E)-3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]prop-2-enoate has a molecular weight of 1024.00 g/mol, XLogP of 11.09, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;ethyl (E)-3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]prop-2-enoate is sourced from PubChem (CID 159426569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).