[9,9-dimethyl-6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;N-(1,1-dioxothian-4-yl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanenitrile;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile;1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methoxyphenyl)ethanone;6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;1-[6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one

C209H306N34O28S6 — CID 158633110

IUPAC[9,9-dimethyl-6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;N-(1,1-dioxothian-4-yl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanenitrile;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile;1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methoxyphenyl)ethanone;6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;1-[6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one
SMILESCC1(C)CC2CN(C(=O)CCC#N)CC1N(c1ccc(N3CCS(=O)(=O)CC3)cc1)C2.CC1(C)CC2CN(C(=O)N3CCS(=O)(=O)CC3)CC1N(c1ccc(N3CCN(S(C)(=O)=O)CC3)cc1)C2.CC1(C)CC2CN(C(=O)NC3CCS(=O)(=O)CC3)CC1N(c1ccc(N3CCS(=O)(=O)CC3)cc1)C2.CC1(C)CC2CN(CCCC#N)CC1N(c1ccc(N3CCS(=O)(=O)CC3)cc1)C2.CCCC(=O)N1CC2CN(c3ccc(OCCOC)cc3)C(C1)C(C)(C)C2.CCOc1ccc(N2CC3CN(C(=O)Cc4ccc(OC)cc4)CC2C(C)(C)C3)cc1.CCOc1ccc(N2CC3CN(C(=O)NCCO)CC2C(C)(C)C3)cc1.CCOc1ccc(N2CC3CN(C(=O)NCCc4cnc[nH]4)CC2C(C)(C)C3)cc1.CCOc1ccc(N2CC3CN(C(=O)Nc4cc(C)[nH]n4)CC2C(C)(C)C3)cc1
InChIInChI=1S/C26H34N2O3.C25H39N5O5S2.C25H38N4O5S2.C23H33N5O2.C23H32N4O3S.C23H34N4O2S.C22H31N5O2.C22H34N2O3.C20H31N3O3/c1-5-31-23-12-8-21(9-13-23)28-17-20-15-26(2,3)24(28)18-27(16-20)25(29)14-19-6-10-22(30-4)11-7-19;1-25(2)16-20-17-28(24(31)27-12-14-37(34,35)15-13-27)19-23(25)30(18-20)22-6-4-21(5-7-22)26-8-10-29(11-9-26)36(3,32)33;1-25(2)15-19-16-28(24(30)26-20-7-11-35(31,32)12-8-20)18-23(25)29(17-19)22-5-3-21(4-6-22)27-9-13-36(33,34)14-10-27;1-4-30-20-7-5-19(6-8-20)28-14-17-11-23(2,3)21(28)15-27(13-17)22(29)25-10-9-18-12-24-16-26-18;1-23(2)14-18-15-26(22(28)4-3-9-24)17-21(23)27(16-18)20-7-5-19(6-8-20)25-10-12-31(29,30)13-11-25;1-23(2)15-19-16-25(10-4-3-9-24)18-22(23)27(17-19)21-7-5-20(6-8-21)26-11-13-30(28,29)14-12-26;1-5-29-18-8-6-17(7-9-18)27-13-16-11-22(3,4)19(27)14-26(12-16)21(28)23-20-10-15(2)24-25-20;1-5-6-21(25)23-14-17-13-22(2,3)20(16-23)24(15-17)18-7-9-19(10-8-18)27-12-11-26-4;1-4-26-17-7-5-16(6-8-17)23-13-15-11-20(2,3)18(23)14-22(12-15)19(25)21-9-10-24/h6-13,20,24H,5,14-18H2,1-4H3;4-7,20,23H,8-19H2,1-3H3;3-6,19-20,23H,7-18H2,1-2H3,(H,26,30);5-8,12,16-17,21H,4,9-11,13-15H2,1-3H3,(H,24,26)(H,25,29);5-8,18,21H,3-4,10-17H2,1-2H3;5-8,19,22H,3-4,10-18H2,1-2H3;6-10,16,19H,5,11-14H2,1-4H3,(H2,23,24,25,28);7-10,17,20H,5-6,11-16H2,1-4H3;5-8,15,18,24H,4,9-14H2,1-3H3,(H,21,25)
InChIKeyHZKZOBJKFHIQJH-UHFFFAOYSA-N
MW3935.36 g/mol
LogP25.43
Rot. Bonds43

About [9,9-dimethyl-6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;N-(1,1-dioxothian-4-yl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanenitrile;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile;1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methoxyphenyl)ethanone;6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;1-[6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one

[9,9-dimethyl-6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;N-(1,1-dioxothian-4-yl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanenitrile;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile;1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methoxyphenyl)ethanone;6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;1-[6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one (PubChem CID 158633110) has the molecular formula C209H306N34O28S6 and a molecular weight of 3935.36 g/mol. Its IUPAC name is [9,9-dimethyl-6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;N-(1,1-dioxothian-4-yl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanenitrile;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile;1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methoxyphenyl)ethanone;6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;1-[6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one.

Molecular Properties

Compound Name[9,9-dimethyl-6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;N-(1,1-dioxothian-4-yl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanenitrile;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile;1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methoxyphenyl)ethanone;6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;1-[6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one
PubChem CID158633110
Molecular FormulaC209H306N34O28S6
Molecular Weight3935.36 g/mol
Exact Mass3932.19
IUPAC Name[9,9-dimethyl-6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;N-(1,1-dioxothian-4-yl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanenitrile;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile;1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methoxyphenyl)ethanone;6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;1-[6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one
SMILESCC1(C)CC2CN(C(=O)CCC#N)CC1N(c1ccc(N3CCS(=O)(=O)CC3)cc1)C2.CC1(C)CC2CN(C(=O)N3CCS(=O)(=O)CC3)CC1N(c1ccc(N3CCN(S(C)(=O)=O)CC3)cc1)C2.CC1(C)CC2CN(C(=O)NC3CCS(=O)(=O)CC3)CC1N(c1ccc(N3CCS(=O)(=O)CC3)cc1)C2.CC1(C)CC2CN(CCCC#N)CC1N(c1ccc(N3CCS(=O)(=O)CC3)cc1)C2.CCCC(=O)N1CC2CN(c3ccc(OCCOC)cc3)C(C1)C(C)(C)C2.CCOc1ccc(N2CC3CN(C(=O)Cc4ccc(OC)cc4)CC2C(C)(C)C3)cc1.CCOc1ccc(N2CC3CN(C(=O)NCCO)CC2C(C)(C)C3)cc1.CCOc1ccc(N2CC3CN(C(=O)NCCc4cnc[nH]4)CC2C(C)(C)C3)cc1.CCOc1ccc(N2CC3CN(C(=O)Nc4cc(C)[nH]n4)CC2C(C)(C)C3)cc1
InChIInChI=1S/C26H34N2O3.C25H39N5O5S2.C25H38N4O5S2.C23H33N5O2.C23H32N4O3S.C23H34N4O2S.C22H31N5O2.C22H34N2O3.C20H31N3O3/c1-5-31-23-12-8-21(9-13-23)28-17-20-15-26(2,3)24(28)18-27(16-20)25(29)14-19-6-10-22(30-4)11-7-19;1-25(2)16-20-17-28(24(31)27-12-14-37(34,35)15-13-27)19-23(25)30(18-20)22-6-4-21(5-7-22)26-8-10-29(11-9-26)36(3,32)33;1-25(2)15-19-16-28(24(30)26-20-7-11-35(31,32)12-8-20)18-23(25)29(17-19)22-5-3-21(4-6-22)27-9-13-36(33,34)14-10-27;1-4-30-20-7-5-19(6-8-20)28-14-17-11-23(2,3)21(28)15-27(13-17)22(29)25-10-9-18-12-24-16-26-18;1-23(2)14-18-15-26(22(28)4-3-9-24)17-21(23)27(16-18)20-7-5-19(6-8-20)25-10-12-31(29,30)13-11-25;1-23(2)15-19-16-25(10-4-3-9-24)18-22(23)27(17-19)21-7-5-20(6-8-21)26-11-13-30(28,29)14-12-26;1-5-29-18-8-6-17(7-9-18)27-13-16-11-22(3,4)19(27)14-26(12-16)21(28)23-20-10-15(2)24-25-20;1-5-6-21(25)23-14-17-13-22(2,3)20(16-23)24(15-17)18-7-9-19(10-8-18)27-12-11-26-4;1-4-26-17-7-5-16(6-8-17)23-13-15-11-20(2,3)18(23)14-22(12-15)19(25)21-9-10-24/h6-13,20,24H,5,14-18H2,1-4H3;4-7,20,23H,8-19H2,1-3H3;3-6,19-20,23H,7-18H2,1-2H3,(H,26,30);5-8,12,16-17,21H,4,9-11,13-15H2,1-3H3,(H,24,26)(H,25,29);5-8,18,21H,3-4,10-17H2,1-2H3;5-8,19,22H,3-4,10-18H2,1-2H3;6-10,16,19H,5,11-14H2,1-4H3,(H2,23,24,25,28);7-10,17,20H,5-6,11-16H2,1-4H3;5-8,15,18,24H,4,9-14H2,1-3H3,(H,21,25)
InChIKeyHZKZOBJKFHIQJH-UHFFFAOYSA-N
XLogP25.43
TPSA657.06 Ų
H-Bond Donors7
H-Bond Acceptors46
Rotatable Bonds43
Heavy Atoms277
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003935.36
LogP ≤ 525.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1046

Analyze [9,9-dimethyl-6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;N-(1,1-dioxothian-4-yl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanenitrile;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile;1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methoxyphenyl)ethanone;6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;1-[6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9,9-dimethyl-6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;N-(1,1-dioxothian-4-yl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanenitrile;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile;1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methoxyphenyl)ethanone;6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;1-[6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one?
The IUPAC name of [9,9-dimethyl-6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;N-(1,1-dioxothian-4-yl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanenitrile;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile;1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methoxyphenyl)ethanone;6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;1-[6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one (CID 158633110) is [9,9-dimethyl-6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;N-(1,1-dioxothian-4-yl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanenitrile;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile;1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methoxyphenyl)ethanone;6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;1-[6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one.
What is the SMILES notation for [9,9-dimethyl-6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;N-(1,1-dioxothian-4-yl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanenitrile;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile;1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methoxyphenyl)ethanone;6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;1-[6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one?
The canonical SMILES for [9,9-dimethyl-6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;N-(1,1-dioxothian-4-yl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanenitrile;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile;1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methoxyphenyl)ethanone;6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;1-[6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one is CC1(C)CC2CN(C(=O)CCC#N)CC1N(c1ccc(N3CCS(=O)(=O)CC3)cc1)C2.CC1(C)CC2CN(C(=O)N3CCS(=O)(=O)CC3)CC1N(c1ccc(N3CCN(S(C)(=O)=O)CC3)cc1)C2.CC1(C)CC2CN(C(=O)NC3CCS(=O)(=O)CC3)CC1N(c1ccc(N3CCS(=O)(=O)CC3)cc1)C2.CC1(C)CC2CN(CCCC#N)CC1N(c1ccc(N3CCS(=O)(=O)CC3)cc1)C2.CCCC(=O)N1CC2CN(c3ccc(OCCOC)cc3)C(C1)C(C)(C)C2.CCOc1ccc(N2CC3CN(C(=O)Cc4ccc(OC)cc4)CC2C(C)(C)C3)cc1.CCOc1ccc(N2CC3CN(C(=O)NCCO)CC2C(C)(C)C3)cc1.CCOc1ccc(N2CC3CN(C(=O)NCCc4cnc[nH]4)CC2C(C)(C)C3)cc1.CCOc1ccc(N2CC3CN(C(=O)Nc4cc(C)[nH]n4)CC2C(C)(C)C3)cc1.
What is the InChIKey of [9,9-dimethyl-6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;N-(1,1-dioxothian-4-yl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanenitrile;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile;1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methoxyphenyl)ethanone;6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;1-[6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one?
The InChIKey is HZKZOBJKFHIQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3.C25H39N5O5S2.C25H38N4O5S2.C23H33N5O2.C23H32N4O3S.C23H34N4O2S.C22H31N5O2.C22H34N2O3.C20H31N3O3/c1-5-31-23-12-8-21(9-13-23)28-17-20-15-26(2,3)24(28)18-27(16-20)25(29)14-19-6-10-22(30-4)11-7-19;1-25(2)16-20-17-28(24(31)27-12-14-37(34,35)15-13-27)19-23(25)30(18-20)22-6-4-21(5-7-22)26-8-10-29(11-9-26)36(3,32)33;1-25(2)15-19-16-28(24(30)26-20-7-11-35(31,32)12-8-20)18-23(25)29(17-19)22-5-3-21(4-6-22)27-9-13-36(33,34)14-10-27;1-4-30-20-7-5-19(6-8-20)28-14-17-11-23(2,3)21(28)15-27(13-17)22(29)25-10-9-18-12-24-16-26-18;1-23(2)14-18-15-26(22(28)4-3-9-24)17-21(23)27(16-18)20-7-5-19(6-8-20)25-10-12-31(29,30)13-11-25;1-23(2)15-19-16-25(10-4-3-9-24)18-22(23)27(17-19)21-7-5-20(6-8-21)26-11-13-30(28,29)14-12-26;1-5-29-18-8-6-17(7-9-18)27-13-16-11-22(3,4)19(27)14-26(12-16)21(28)23-20-10-15(2)24-25-20;1-5-6-21(25)23-14-17-13-22(2,3)20(16-23)24(15-17)18-7-9-19(10-8-18)27-12-11-26-4;1-4-26-17-7-5-16(6-8-17)23-13-15-11-20(2,3)18(23)14-22(12-15)19(25)21-9-10-24/h6-13,20,24H,5,14-18H2,1-4H3;4-7,20,23H,8-19H2,1-3H3;3-6,19-20,23H,7-18H2,1-2H3,(H,26,30);5-8,12,16-17,21H,4,9-11,13-15H2,1-3H3,(H,24,26)(H,25,29);5-8,18,21H,3-4,10-17H2,1-2H3;5-8,19,22H,3-4,10-18H2,1-2H3;6-10,16,19H,5,11-14H2,1-4H3,(H2,23,24,25,28);7-10,17,20H,5-6,11-16H2,1-4H3;5-8,15,18,24H,4,9-14H2,1-3H3,(H,21,25).
What are the key properties of [9,9-dimethyl-6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;N-(1,1-dioxothian-4-yl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanenitrile;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile;1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methoxyphenyl)ethanone;6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;1-[6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one?
[9,9-dimethyl-6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;N-(1,1-dioxothian-4-yl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanenitrile;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile;1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methoxyphenyl)ethanone;6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;1-[6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one has a molecular weight of 3935.36 g/mol, XLogP of 25.43, 43 rotatable bonds, 7 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for [9,9-dimethyl-6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;N-(1,1-dioxothian-4-yl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanenitrile;4-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile;1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methoxyphenyl)ethanone;6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;6-(4-ethoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide;1-[6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one is sourced from PubChem (CID 158633110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).