bis(13-chloro-9-(3-imidazol-1-ylpropyl)-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene);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-9-yl]propyl methanesulfonate;methane

C77H91Cl3N10O9S4 — CID 157147033

IUPACbis(13-chloro-9-(3-imidazol-1-ylpropyl)-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene);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-9-yl]propyl methanesulfonate;methane
SMILESC.COOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCOS(C)(=O)=O)c3cccnc32)CC1.COOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCn3ccnc3)c3cccnc32)CC1.COOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCn3ccnc3)c3cccnc32)CC1
InChIInChI=1S/2C26H29ClN4O2S.C24H29ClN2O5S2.CH4/c2*1-32-33-34-31-13-8-19(9-14-31)25-23-7-6-22(27)17-21(23)16-20(24-5-2-10-29-26(24)25)4-3-12-30-15-11-28-18-30;1-30-32-33-27-12-9-17(10-13-27)23-21-8-7-20(25)16-19(21)15-18(5-4-14-31-34(2,28)29)22-6-3-11-26-24(22)23;/h2*2,5-7,10-11,15-19,25H,3-4,8-9,12-14H2,1H3;3,6-8,11,15-17,23H,4-5,9-10,12-14H2,1-2H3;1H4
InChIKeyAKVBNCZHNQAUEW-UHFFFAOYSA-N
MW1535.26 g/mol
LogP18.47
Rot. Bonds25

About bis(13-chloro-9-(3-imidazol-1-ylpropyl)-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene);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-9-yl]propyl methanesulfonate;methane

bis(13-chloro-9-(3-imidazol-1-ylpropyl)-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene);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-9-yl]propyl methanesulfonate;methane (PubChem CID 157147033) has the molecular formula C77H91Cl3N10O9S4 and a molecular weight of 1535.26 g/mol. Its IUPAC name is bis(13-chloro-9-(3-imidazol-1-ylpropyl)-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene);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-9-yl]propyl methanesulfonate;methane.

Molecular Properties

Compound Namebis(13-chloro-9-(3-imidazol-1-ylpropyl)-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene);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-9-yl]propyl methanesulfonate;methane
PubChem CID157147033
Molecular FormulaC77H91Cl3N10O9S4
Molecular Weight1535.26 g/mol
Exact Mass1532.49
IUPAC Namebis(13-chloro-9-(3-imidazol-1-ylpropyl)-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene);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-9-yl]propyl methanesulfonate;methane
SMILESC.COOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCOS(C)(=O)=O)c3cccnc32)CC1.COOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCn3ccnc3)c3cccnc32)CC1.COOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCn3ccnc3)c3cccnc32)CC1
InChIInChI=1S/2C26H29ClN4O2S.C24H29ClN2O5S2.CH4/c2*1-32-33-34-31-13-8-19(9-14-31)25-23-7-6-22(27)17-21(23)16-20(24-5-2-10-29-26(24)25)4-3-12-30-15-11-28-18-30;1-30-32-33-27-12-9-17(10-13-27)23-21-8-7-20(25)16-19(21)15-18(5-4-14-31-34(2,28)29)22-6-3-11-26-24(22)23;/h2*2,5-7,10-11,15-19,25H,3-4,8-9,12-14H2,1H3;3,6-8,11,15-17,23H,4-5,9-10,12-14H2,1-2H3;1H4
InChIKeyAKVBNCZHNQAUEW-UHFFFAOYSA-N
XLogP18.47
TPSA182.78 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001535.26
LogP ≤ 518.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze bis(13-chloro-9-(3-imidazol-1-ylpropyl)-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene);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-9-yl]propyl methanesulfonate;methane with MolForge

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Related Compounds

N-[[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]methyl]-N-[(1-methylimidazol-4-yl)methyl]-1-phenylmethanamine
CID 59677366
1-[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]-3-(1H-imidazol-5-yl)pentan-3-ol;1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol
CID 91018836
13-chloro-9-[(E)-3-(1H-imidazol-5-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-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 91053505
N-[[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]methyl]-1-phenyl-N-[(1-tritylimidazol-4-yl)methyl]methanamine
CID 140448673
13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-9-[(E)-2-(1-tritylimidazol-4-yl)ethenyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 140448675
13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-9-[(E)-3-(1-tritylimidazol-4-yl)prop-2-enyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 140448678
tert-butyl 4-[(2S)-10-[(carbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[(ethylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 157144253
[4-[13-Chloro-10-[(2-ethylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid;[4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid
CID 157222023
13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-(iodomethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;N-[[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]methyl]-N-[(1-methylimidazol-4-yl)methyl]-1-phenylmethanamine
CID 157256031
13-chloro-9-[(E)-3-imidazol-1-yl-3-methylbut-1-enyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-(3-imidazol-1-yl-3-methylbutyl)-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 157285014
13-Chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 157435202
13-Chloro-10-(3-imidazol-1-ylpropyl)-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-(3-imidazol-1-ylpropyl)-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethane
CID 157509190

Frequently Asked Questions

What is the IUPAC name of bis(13-chloro-9-(3-imidazol-1-ylpropyl)-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene);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-9-yl]propyl methanesulfonate;methane?
The IUPAC name of bis(13-chloro-9-(3-imidazol-1-ylpropyl)-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene);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-9-yl]propyl methanesulfonate;methane (CID 157147033) is bis(13-chloro-9-(3-imidazol-1-ylpropyl)-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene);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-9-yl]propyl methanesulfonate;methane.
What is the SMILES notation for bis(13-chloro-9-(3-imidazol-1-ylpropyl)-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene);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-9-yl]propyl methanesulfonate;methane?
The canonical SMILES for bis(13-chloro-9-(3-imidazol-1-ylpropyl)-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene);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-9-yl]propyl methanesulfonate;methane is C.COOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCOS(C)(=O)=O)c3cccnc32)CC1.COOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCn3ccnc3)c3cccnc32)CC1.COOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCn3ccnc3)c3cccnc32)CC1.
What is the InChIKey of bis(13-chloro-9-(3-imidazol-1-ylpropyl)-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene);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-9-yl]propyl methanesulfonate;methane?
The InChIKey is AKVBNCZHNQAUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H29ClN4O2S.C24H29ClN2O5S2.CH4/c2*1-32-33-34-31-13-8-19(9-14-31)25-23-7-6-22(27)17-21(23)16-20(24-5-2-10-29-26(24)25)4-3-12-30-15-11-28-18-30;1-30-32-33-27-12-9-17(10-13-27)23-21-8-7-20(25)16-19(21)15-18(5-4-14-31-34(2,28)29)22-6-3-11-26-24(22)23;/h2*2,5-7,10-11,15-19,25H,3-4,8-9,12-14H2,1H3;3,6-8,11,15-17,23H,4-5,9-10,12-14H2,1-2H3;1H4.
What are the key properties of bis(13-chloro-9-(3-imidazol-1-ylpropyl)-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene);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-9-yl]propyl methanesulfonate;methane?
bis(13-chloro-9-(3-imidazol-1-ylpropyl)-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene);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-9-yl]propyl methanesulfonate;methane has a molecular weight of 1535.26 g/mol, XLogP of 18.47, 25 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(13-chloro-9-(3-imidazol-1-ylpropyl)-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene);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-9-yl]propyl methanesulfonate;methane is sourced from PubChem (CID 157147033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).