13-[4-[(dimethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-(methoxymethyl)-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-methyl-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfonamide;2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide

C116H155F9N30O13S3 — CID 158617935

IUPAC13-[4-[(dimethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-(methoxymethyl)-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-methyl-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfonamide;2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide
SMILESCN(C)CC1CCC(N2CNC(=O)c3cnc4[nH]ccc4c32)CC1.CN(CC1CCC(N2CN(C)C(=O)c3cnc4[nH]ccc4c32)CC1)CC(F)(F)F.CN1CN(C2CCC(CN3CCCS3(=O)=O)CC2)c2c(cnc3[nH]ccc23)C1=O.CN1CN(C2CCC(CNS(=O)(=O)CC(F)(F)F)CC2)c2c(cnc3[nH]ccc23)C1=O.CN1CN(C2CCC(CNS(C)(=O)=O)CC2)c2c(cnc3[nH]ccc23)C1=O.COCN1CN(C2CCC(CN(C)CC(F)(F)F)CC2)c2c(cnc3[nH]ccc23)C1=O
InChIInChI=1S/C21H28F3N5O2.C20H26F3N5O.C20H27N5O3S.C19H24F3N5O3S.C18H25N5O3S.C18H25N5O/c1-27(11-21(22,23)24)10-14-3-5-15(6-4-14)29-12-28(13-31-2)20(30)17-9-26-19-16(18(17)29)7-8-25-19;1-26(11-20(21,22)23)10-13-3-5-14(6-4-13)28-12-27(2)19(29)16-9-25-18-15(17(16)28)7-8-24-18;1-23-13-25(18-16-7-8-21-19(16)22-11-17(18)20(23)26)15-5-3-14(4-6-15)12-24-9-2-10-29(24,27)28;1-26-11-27(16-14-6-7-23-17(14)24-9-15(16)18(26)28)13-4-2-12(3-5-13)8-25-31(29,30)10-19(20,21)22;1-22-11-23(13-5-3-12(4-6-13)9-21-27(2,25)26)16-14-7-8-19-17(14)20-10-15(16)18(22)24;1-22(2)10-12-3-5-13(6-4-12)23-11-21-18(24)15-9-20-17-14(16(15)23)7-8-19-17/h7-9,14-15H,3-6,10-13H2,1-2H3,(H,25,26);7-9,13-14H,3-6,10-12H2,1-2H3,(H,24,25);7-8,11,14-15H,2-6,9-10,12-13H2,1H3,(H,21,22);6-7,9,12-13,25H,2-5,8,10-11H2,1H3,(H,23,24);7-8,10,12-13,21H,3-6,9,11H2,1-2H3,(H,19,20);7-9,12-13H,3-6,10-11H2,1-2H3,(H,19,20)(H,21,24)
InChIKeyHXPWSHLAMYIEIH-UHFFFAOYSA-N
MW2444.90 g/mol
LogP15.08
Rot. Bonds25

About 13-[4-[(dimethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-(methoxymethyl)-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-methyl-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfonamide;2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide

13-[4-[(dimethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-(methoxymethyl)-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-methyl-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfonamide;2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide (PubChem CID 158617935) has the molecular formula C116H155F9N30O13S3 and a molecular weight of 2444.90 g/mol. Its IUPAC name is 13-[4-[(dimethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-(methoxymethyl)-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-methyl-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfonamide;2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide.

Molecular Properties

Compound Name13-[4-[(dimethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-(methoxymethyl)-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-methyl-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfonamide;2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide
PubChem CID158617935
Molecular FormulaC116H155F9N30O13S3
Molecular Weight2444.90 g/mol
Exact Mass2443.14
IUPAC Name13-[4-[(dimethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-(methoxymethyl)-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-methyl-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfonamide;2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide
SMILESCN(C)CC1CCC(N2CNC(=O)c3cnc4[nH]ccc4c32)CC1.CN(CC1CCC(N2CN(C)C(=O)c3cnc4[nH]ccc4c32)CC1)CC(F)(F)F.CN1CN(C2CCC(CN3CCCS3(=O)=O)CC2)c2c(cnc3[nH]ccc23)C1=O.CN1CN(C2CCC(CNS(=O)(=O)CC(F)(F)F)CC2)c2c(cnc3[nH]ccc23)C1=O.CN1CN(C2CCC(CNS(C)(=O)=O)CC2)c2c(cnc3[nH]ccc23)C1=O.COCN1CN(C2CCC(CN(C)CC(F)(F)F)CC2)c2c(cnc3[nH]ccc23)C1=O
InChIInChI=1S/C21H28F3N5O2.C20H26F3N5O.C20H27N5O3S.C19H24F3N5O3S.C18H25N5O3S.C18H25N5O/c1-27(11-21(22,23)24)10-14-3-5-15(6-4-14)29-12-28(13-31-2)20(30)17-9-26-19-16(18(17)29)7-8-25-19;1-26(11-20(21,22)23)10-13-3-5-14(6-4-13)28-12-27(2)19(29)16-9-25-18-15(17(16)28)7-8-24-18;1-23-13-25(18-16-7-8-21-19(16)22-11-17(18)20(23)26)15-5-3-14(4-6-15)12-24-9-2-10-29(24,27)28;1-26-11-27(16-14-6-7-23-17(14)24-9-15(16)18(26)28)13-4-2-12(3-5-13)8-25-31(29,30)10-19(20,21)22;1-22-11-23(13-5-3-12(4-6-13)9-21-27(2,25)26)16-14-7-8-19-17(14)20-10-15(16)18(22)24;1-22(2)10-12-3-5-13(6-4-12)23-11-21-18(24)15-9-20-17-14(16(15)23)7-8-19-17/h7-9,14-15H,3-6,10-13H2,1-2H3,(H,25,26);7-9,13-14H,3-6,10-12H2,1-2H3,(H,24,25);7-8,11,14-15H,2-6,9-10,12-13H2,1H3,(H,21,22);6-7,9,12-13,25H,2-5,8,10-11H2,1H3,(H,23,24);7-8,10,12-13,21H,3-6,9,11H2,1-2H3,(H,19,20);7-9,12-13H,3-6,10-11H2,1-2H3,(H,19,20)(H,21,24)
InChIKeyHXPWSHLAMYIEIH-UHFFFAOYSA-N
XLogP15.08
TPSA470.84 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds25
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002444.90
LogP ≤ 515.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

Analyze 13-[4-[(dimethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-(methoxymethyl)-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-methyl-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfonamide;2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide with MolForge

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Related Compounds

11-ethyl-13-[4-[(2,2,2-trifluoroethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-(2-methoxyethyl)-13-[4-[(2,2,2-trifluoroethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-(methoxymethyl)-13-[4-[(2,2,2-trifluoroethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-methyl-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfonamide;2-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile;11-(methylsulfanylmethyl)-13-[4-[(2,2,2-trifluoroethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
CID 158049681
N-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]-N-methylmethanesulfonamide
CID 78323706
2-[[4-(10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile
CID 78319926
13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
CID 154441608
13-[4-(aminomethyl)cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
CID 144680913
N-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfinamide
CID 144680934
13-[4-(aminomethyl)cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;methanethiol;molecular hydrogen;dihydrate
CID 144680943
13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-methylsulfanylmethanamine
CID 144680882
13-[4-(ethylaminomethyl)cyclohexyl]-11-(oxolan-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
CID 90335921
1-[4-(11-cyclopropyl-10-methylidene-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]-N-methyl-N-methylsulfanylmethanamine
CID 90335889
3-cyclobutyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene
CID 141161049
N-[[3-[4-(methoxymethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide
CID 67346165

Frequently Asked Questions

What is the IUPAC name of 13-[4-[(dimethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-(methoxymethyl)-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-methyl-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfonamide;2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide?
The IUPAC name of 13-[4-[(dimethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-(methoxymethyl)-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-methyl-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfonamide;2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide (CID 158617935) is 13-[4-[(dimethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-(methoxymethyl)-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-methyl-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfonamide;2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide.
What is the SMILES notation for 13-[4-[(dimethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-(methoxymethyl)-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-methyl-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfonamide;2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide?
The canonical SMILES for 13-[4-[(dimethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-(methoxymethyl)-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-methyl-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfonamide;2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide is CN(C)CC1CCC(N2CNC(=O)c3cnc4[nH]ccc4c32)CC1.CN(CC1CCC(N2CN(C)C(=O)c3cnc4[nH]ccc4c32)CC1)CC(F)(F)F.CN1CN(C2CCC(CN3CCCS3(=O)=O)CC2)c2c(cnc3[nH]ccc23)C1=O.CN1CN(C2CCC(CNS(=O)(=O)CC(F)(F)F)CC2)c2c(cnc3[nH]ccc23)C1=O.CN1CN(C2CCC(CNS(C)(=O)=O)CC2)c2c(cnc3[nH]ccc23)C1=O.COCN1CN(C2CCC(CN(C)CC(F)(F)F)CC2)c2c(cnc3[nH]ccc23)C1=O.
What is the InChIKey of 13-[4-[(dimethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-(methoxymethyl)-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-methyl-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfonamide;2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide?
The InChIKey is HXPWSHLAMYIEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5O2.C20H26F3N5O.C20H27N5O3S.C19H24F3N5O3S.C18H25N5O3S.C18H25N5O/c1-27(11-21(22,23)24)10-14-3-5-15(6-4-14)29-12-28(13-31-2)20(30)17-9-26-19-16(18(17)29)7-8-25-19;1-26(11-20(21,22)23)10-13-3-5-14(6-4-13)28-12-27(2)19(29)16-9-25-18-15(17(16)28)7-8-24-18;1-23-13-25(18-16-7-8-21-19(16)22-11-17(18)20(23)26)15-5-3-14(4-6-15)12-24-9-2-10-29(24,27)28;1-26-11-27(16-14-6-7-23-17(14)24-9-15(16)18(26)28)13-4-2-12(3-5-13)8-25-31(29,30)10-19(20,21)22;1-22-11-23(13-5-3-12(4-6-13)9-21-27(2,25)26)16-14-7-8-19-17(14)20-10-15(16)18(22)24;1-22(2)10-12-3-5-13(6-4-12)23-11-21-18(24)15-9-20-17-14(16(15)23)7-8-19-17/h7-9,14-15H,3-6,10-13H2,1-2H3,(H,25,26);7-9,13-14H,3-6,10-12H2,1-2H3,(H,24,25);7-8,11,14-15H,2-6,9-10,12-13H2,1H3,(H,21,22);6-7,9,12-13,25H,2-5,8,10-11H2,1H3,(H,23,24);7-8,10,12-13,21H,3-6,9,11H2,1-2H3,(H,19,20);7-9,12-13H,3-6,10-11H2,1-2H3,(H,19,20)(H,21,24).
What are the key properties of 13-[4-[(dimethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-(methoxymethyl)-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-methyl-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfonamide;2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide?
13-[4-[(dimethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-(methoxymethyl)-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-methyl-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfonamide;2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide has a molecular weight of 2444.90 g/mol, XLogP of 15.08, 25 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[(dimethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-(methoxymethyl)-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-methyl-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfonamide;2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide is sourced from PubChem (CID 158617935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).