[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] trifluoromethanesulfonate;[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-10-yl] trifluoromethanesulfonate;13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;formaldehyde

C63H65Cl3F6N6O13S5 — CID 161163640

IUPAC[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] trifluoromethanesulfonate;[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-10-yl] trifluoromethanesulfonate;13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;formaldehyde
SMILESC=O.CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C(OS(=O)(=O)C(F)(F)F)=Cc3cccnc32)CC1.CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(OS(=O)(=O)C(F)(F)F)c3cccnc32)CC1.CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/2C21H20ClF3N2O5S2.C20H23ClN2O2S.CH2O/c1-33(28,29)27-9-6-13(7-10-27)19-16-5-4-15(22)11-14(16)12-18(17-3-2-8-26-20(17)19)32-34(30,31)21(23,24)25;1-33(28,29)27-9-6-13(7-10-27)19-16-5-4-15(22)12-17(16)18(32-34(30,31)21(23,24)25)11-14-3-2-8-26-20(14)19;1-26(24,25)23-11-8-14(9-12-23)19-18-7-6-17(21)13-16(18)5-4-15-3-2-10-22-20(15)19;1-2/h2*2-5,8,11-13,19H,6-7,9-10H2,1H3;2-3,6-7,10,13-14,19H,4-5,8-9,11-12H2,1H3;1H2
InChIKeyUQFYLHVKKOUPHG-UHFFFAOYSA-N
MW1494.92 g/mol
LogP11.88
Rot. Bonds10

About [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] trifluoromethanesulfonate;[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-10-yl] trifluoromethanesulfonate;13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;formaldehyde

[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] trifluoromethanesulfonate;[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-10-yl] trifluoromethanesulfonate;13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;formaldehyde (PubChem CID 161163640) has the molecular formula C63H65Cl3F6N6O13S5 and a molecular weight of 1494.92 g/mol. Its IUPAC name is [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] trifluoromethanesulfonate;[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-10-yl] trifluoromethanesulfonate;13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;formaldehyde.

Molecular Properties

Compound Name[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] trifluoromethanesulfonate;[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-10-yl] trifluoromethanesulfonate;13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;formaldehyde
PubChem CID161163640
Molecular FormulaC63H65Cl3F6N6O13S5
Molecular Weight1494.92 g/mol
Exact Mass1492.22
IUPAC Name[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] trifluoromethanesulfonate;[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-10-yl] trifluoromethanesulfonate;13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;formaldehyde
SMILESC=O.CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C(OS(=O)(=O)C(F)(F)F)=Cc3cccnc32)CC1.CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(OS(=O)(=O)C(F)(F)F)c3cccnc32)CC1.CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/2C21H20ClF3N2O5S2.C20H23ClN2O2S.CH2O/c1-33(28,29)27-9-6-13(7-10-27)19-16-5-4-15(22)11-14(16)12-18(17-3-2-8-26-20(17)19)32-34(30,31)21(23,24)25;1-33(28,29)27-9-6-13(7-10-27)19-16-5-4-15(22)12-17(16)18(32-34(30,31)21(23,24)25)11-14-3-2-8-26-20(14)19;1-26(24,25)23-11-8-14(9-12-23)19-18-7-6-17(21)13-16(18)5-4-15-3-2-10-22-20(15)19;1-2/h2*2-5,8,11-13,19H,6-7,9-10H2,1H3;2-3,6-7,10,13-14,19H,4-5,8-9,11-12H2,1H3;1H2
InChIKeyUQFYLHVKKOUPHG-UHFFFAOYSA-N
XLogP11.88
TPSA254.62 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001494.92
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [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] trifluoromethanesulfonate;[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-10-yl] trifluoromethanesulfonate;13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;formaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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] trifluoromethanesulfonate;[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-10-yl] trifluoromethanesulfonate;13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;formaldehyde?
The IUPAC name of [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] trifluoromethanesulfonate;[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-10-yl] trifluoromethanesulfonate;13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;formaldehyde (CID 161163640) is [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] trifluoromethanesulfonate;[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-10-yl] trifluoromethanesulfonate;13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;formaldehyde.
What is the SMILES notation for [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] trifluoromethanesulfonate;[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-10-yl] trifluoromethanesulfonate;13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;formaldehyde?
The canonical SMILES for [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] trifluoromethanesulfonate;[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-10-yl] trifluoromethanesulfonate;13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;formaldehyde is C=O.CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C(OS(=O)(=O)C(F)(F)F)=Cc3cccnc32)CC1.CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(OS(=O)(=O)C(F)(F)F)c3cccnc32)CC1.CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of [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] trifluoromethanesulfonate;[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-10-yl] trifluoromethanesulfonate;13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;formaldehyde?
The InChIKey is UQFYLHVKKOUPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H20ClF3N2O5S2.C20H23ClN2O2S.CH2O/c1-33(28,29)27-9-6-13(7-10-27)19-16-5-4-15(22)11-14(16)12-18(17-3-2-8-26-20(17)19)32-34(30,31)21(23,24)25;1-33(28,29)27-9-6-13(7-10-27)19-16-5-4-15(22)12-17(16)18(32-34(30,31)21(23,24)25)11-14-3-2-8-26-20(14)19;1-26(24,25)23-11-8-14(9-12-23)19-18-7-6-17(21)13-16(18)5-4-15-3-2-10-22-20(15)19;1-2/h2*2-5,8,11-13,19H,6-7,9-10H2,1H3;2-3,6-7,10,13-14,19H,4-5,8-9,11-12H2,1H3;1H2.
What are the key properties of [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] trifluoromethanesulfonate;[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-10-yl] trifluoromethanesulfonate;13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;formaldehyde?
[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] trifluoromethanesulfonate;[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-10-yl] trifluoromethanesulfonate;13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;formaldehyde has a molecular weight of 1494.92 g/mol, XLogP of 11.88, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [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] trifluoromethanesulfonate;[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-10-yl] trifluoromethanesulfonate;13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;formaldehyde is sourced from PubChem (CID 161163640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).