3-[3-(7-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;1-[3-[4-(1-benzofuran-6-yl)pyrazin-1-yl]propyl]-6-hydroxy-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-morpholin-4-ylsulfonylphenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(5-pyridin-2-ylpiperidin-2-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(5,5-dimethyl-1,3-dioxan-2-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;8-[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-7-yl]octanimidamide;3-[3-[4-[4-[2-(4-methylphenyl)phenyl]sulfonylpiperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(1-oxa-8-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione

C227H241ClN40O38S3 — CID 158587701

IUPAC3-[3-(7-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;1-[3-[4-(1-benzofuran-6-yl)pyrazin-1-yl]propyl]-6-hydroxy-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-morpholin-4-ylsulfonylphenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(5-pyridin-2-ylpiperidin-2-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(5,5-dimethyl-1,3-dioxan-2-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;8-[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-7-yl]octanimidamide;3-[3-[4-[4-[2-(4-methylphenyl)phenyl]sulfonylpiperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(1-oxa-8-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
SMILESCC1(C)COC(CCCn2c3c(n[n+]2[O-])C(=O)c2ccccc2C3=O)OC1.CN(C)CCCC(Cc1ccc2c(c1)C(=O)c1n[n+]([O-])n(CCCC3CCC(c4ccccn4)CN3)c1C2=O)Sc1ccccc1.Cc1ccc(-c2ccccc2S(=O)(=O)N2CCN(c3ccc(CCCn4c5c(n[n+]4[O-])C(=O)c4ccccc4C5=O)cc3)CC2)cc1.O=C1c2cc(O)ccc2C(=O)c2c1n[n+]([O-])n2CCCN1C=CN(c2ccc3ccoc3c2)C=C1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCC1CCC2(CCCC2)CN1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCN1CCC2(CCCO2)CC1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCc1ccc(N2CCN(Cc3cc(S(=O)(=O)N4CCOCC4)ccc3-c3ccc(Cl)cc3)CC2)cc1.[H]/N=C(\N)CCCCCCCc1cc2c(cc1[N+](=O)[O-])C(=O)c1c(n[n+]([O-])n1CCCN1CCC3(CC1)OCCO3)C2=O
InChIInChI=1S/C40H39ClN6O6S.C36H42N6O3S.C36H33N5O5S.C28H37N7O7.C25H19N5O5.C22H26N4O3.C21H24N4O4.C19H21N3O5/c41-31-11-9-29(10-12-31)34-16-15-33(54(51,52)45-22-24-53-25-23-45)26-30(34)27-43-18-20-44(21-19-43)32-13-7-28(8-14-32)4-3-17-46-38-37(42-47(46)50)39(48)35-5-1-2-6-36(35)40(38)49;1-40(2)20-9-13-29(46-28-11-4-3-5-12-28)22-25-15-18-30-31(23-25)35(43)33-34(36(30)44)41(42(45)39-33)21-8-10-27-17-16-26(24-38-27)32-14-6-7-19-37-32;1-25-12-16-27(17-13-25)29-8-4-5-11-32(29)47(45,46)39-23-21-38(22-24-39)28-18-14-26(15-19-28)7-6-20-40-34-33(37-41(40)44)35(42)30-9-2-3-10-31(30)36(34)43;29-23(30)8-5-3-1-2-4-7-19-17-20-21(18-22(19)34(38)39)27(37)25-24(26(20)36)31-35(40)33(25)12-6-11-32-13-9-28(10-14-32)41-15-16-42-28;31-18-4-5-19-20(15-18)24(32)22-23(25(19)33)29(30(34)26-22)8-1-7-27-9-11-28(12-10-27)17-3-2-16-6-13-35-21(16)14-17;27-20-16-7-1-2-8-17(16)21(28)19-18(20)24-26(29)25(19)13-5-6-15-9-12-22(14-23-15)10-3-4-11-22;26-19-15-5-1-2-6-16(15)20(27)18-17(19)22-25(28)24(18)11-4-10-23-12-8-21(9-13-23)7-3-14-29-21;1-19(2)10-26-14(27-11-19)8-5-9-21-16-15(20-22(21)25)17(23)12-6-3-4-7-13(12)18(16)24/h1-2,5-16,26H,3-4,17-25,27H2;3-7,11-12,14-15,18-19,23,26-27,29,38H,8-10,13,16-17,20-22,24H2,1-2H3;2-5,8-19H,6-7,20-24H2,1H3;17-18H,1-16H2,(H3,29,30);2-6,9-15,31H,1,7-8H2;1-2,7-8,15,23H,3-6,9-14H2;1-2,5-6H,3-4,7-14H2;3-4,6-7,14H,5,8-11H2,1-2H3
InChIKeyHUANUJQCKHFUER-UHFFFAOYSA-N
MW4269.32 g/mol
LogP24.38
Rot. Bonds61

About 3-[3-(7-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;1-[3-[4-(1-benzofuran-6-yl)pyrazin-1-yl]propyl]-6-hydroxy-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-morpholin-4-ylsulfonylphenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(5-pyridin-2-ylpiperidin-2-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(5,5-dimethyl-1,3-dioxan-2-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;8-[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-7-yl]octanimidamide;3-[3-[4-[4-[2-(4-methylphenyl)phenyl]sulfonylpiperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(1-oxa-8-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione

3-[3-(7-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;1-[3-[4-(1-benzofuran-6-yl)pyrazin-1-yl]propyl]-6-hydroxy-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-morpholin-4-ylsulfonylphenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(5-pyridin-2-ylpiperidin-2-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(5,5-dimethyl-1,3-dioxan-2-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;8-[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-7-yl]octanimidamide;3-[3-[4-[4-[2-(4-methylphenyl)phenyl]sulfonylpiperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(1-oxa-8-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione (PubChem CID 158587701) has the molecular formula C227H241ClN40O38S3 and a molecular weight of 4269.32 g/mol. Its IUPAC name is 3-[3-(7-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;1-[3-[4-(1-benzofuran-6-yl)pyrazin-1-yl]propyl]-6-hydroxy-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-morpholin-4-ylsulfonylphenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(5-pyridin-2-ylpiperidin-2-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(5,5-dimethyl-1,3-dioxan-2-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;8-[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-7-yl]octanimidamide;3-[3-[4-[4-[2-(4-methylphenyl)phenyl]sulfonylpiperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(1-oxa-8-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione.

Molecular Properties

Compound Name3-[3-(7-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;1-[3-[4-(1-benzofuran-6-yl)pyrazin-1-yl]propyl]-6-hydroxy-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-morpholin-4-ylsulfonylphenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(5-pyridin-2-ylpiperidin-2-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(5,5-dimethyl-1,3-dioxan-2-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;8-[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-7-yl]octanimidamide;3-[3-[4-[4-[2-(4-methylphenyl)phenyl]sulfonylpiperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(1-oxa-8-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
PubChem CID158587701
Molecular FormulaC227H241ClN40O38S3
Molecular Weight4269.32 g/mol
Exact Mass4265.70
IUPAC Name3-[3-(7-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;1-[3-[4-(1-benzofuran-6-yl)pyrazin-1-yl]propyl]-6-hydroxy-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-morpholin-4-ylsulfonylphenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(5-pyridin-2-ylpiperidin-2-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(5,5-dimethyl-1,3-dioxan-2-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;8-[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-7-yl]octanimidamide;3-[3-[4-[4-[2-(4-methylphenyl)phenyl]sulfonylpiperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(1-oxa-8-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
SMILESCC1(C)COC(CCCn2c3c(n[n+]2[O-])C(=O)c2ccccc2C3=O)OC1.CN(C)CCCC(Cc1ccc2c(c1)C(=O)c1n[n+]([O-])n(CCCC3CCC(c4ccccn4)CN3)c1C2=O)Sc1ccccc1.Cc1ccc(-c2ccccc2S(=O)(=O)N2CCN(c3ccc(CCCn4c5c(n[n+]4[O-])C(=O)c4ccccc4C5=O)cc3)CC2)cc1.O=C1c2cc(O)ccc2C(=O)c2c1n[n+]([O-])n2CCCN1C=CN(c2ccc3ccoc3c2)C=C1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCC1CCC2(CCCC2)CN1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCN1CCC2(CCCO2)CC1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCc1ccc(N2CCN(Cc3cc(S(=O)(=O)N4CCOCC4)ccc3-c3ccc(Cl)cc3)CC2)cc1.[H]/N=C(\N)CCCCCCCc1cc2c(cc1[N+](=O)[O-])C(=O)c1c(n[n+]([O-])n1CCCN1CCC3(CC1)OCCO3)C2=O
InChIInChI=1S/C40H39ClN6O6S.C36H42N6O3S.C36H33N5O5S.C28H37N7O7.C25H19N5O5.C22H26N4O3.C21H24N4O4.C19H21N3O5/c41-31-11-9-29(10-12-31)34-16-15-33(54(51,52)45-22-24-53-25-23-45)26-30(34)27-43-18-20-44(21-19-43)32-13-7-28(8-14-32)4-3-17-46-38-37(42-47(46)50)39(48)35-5-1-2-6-36(35)40(38)49;1-40(2)20-9-13-29(46-28-11-4-3-5-12-28)22-25-15-18-30-31(23-25)35(43)33-34(36(30)44)41(42(45)39-33)21-8-10-27-17-16-26(24-38-27)32-14-6-7-19-37-32;1-25-12-16-27(17-13-25)29-8-4-5-11-32(29)47(45,46)39-23-21-38(22-24-39)28-18-14-26(15-19-28)7-6-20-40-34-33(37-41(40)44)35(42)30-9-2-3-10-31(30)36(34)43;29-23(30)8-5-3-1-2-4-7-19-17-20-21(18-22(19)34(38)39)27(37)25-24(26(20)36)31-35(40)33(25)12-6-11-32-13-9-28(10-14-32)41-15-16-42-28;31-18-4-5-19-20(15-18)24(32)22-23(25(19)33)29(30(34)26-22)8-1-7-27-9-11-28(12-10-27)17-3-2-16-6-13-35-21(16)14-17;27-20-16-7-1-2-8-17(16)21(28)19-18(20)24-26(29)25(19)13-5-6-15-9-12-22(14-23-15)10-3-4-11-22;26-19-15-5-1-2-6-16(15)20(27)18-17(19)22-25(28)24(18)11-4-10-23-12-8-21(9-13-23)7-3-14-29-21;1-19(2)10-26-14(27-11-19)8-5-9-21-16-15(20-22(21)25)17(23)12-6-3-4-7-13(12)18(16)24/h1-2,5-16,26H,3-4,17-25,27H2;3-7,11-12,14-15,18-19,23,26-27,29,38H,8-10,13,16-17,20-22,24H2,1-2H3;2-5,8-19H,6-7,20-24H2,1H3;17-18H,1-16H2,(H3,29,30);2-6,9-15,31H,1,7-8H2;1-2,7-8,15,23H,3-6,9-14H2;1-2,5-6H,3-4,7-14H2;3-4,6-7,14H,5,8-11H2,1-2H3
InChIKeyHUANUJQCKHFUER-UHFFFAOYSA-N
XLogP24.38
TPSA950.59 Ų
H-Bond Donors5
H-Bond Acceptors67
Rotatable Bonds61
Heavy Atoms309
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004269.32
LogP ≤ 524.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1067

Analyze 3-[3-(7-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;1-[3-[4-(1-benzofuran-6-yl)pyrazin-1-yl]propyl]-6-hydroxy-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-morpholin-4-ylsulfonylphenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(5-pyridin-2-ylpiperidin-2-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(5,5-dimethyl-1,3-dioxan-2-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;8-[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-7-yl]octanimidamide;3-[3-[4-[4-[2-(4-methylphenyl)phenyl]sulfonylpiperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(1-oxa-8-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione with MolForge

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Related Compounds

7-(6-aminohexyl)-3-[2-[4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]phenyl]ethyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;5-(3-aminopropylamino)-1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]-2-hydroxy-1H-benzo[f]benzotriazole-4,5,8,9-tetrone;3-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;5,8-dihydroxy-2,3-dimethylbenzo[f]benzotriazol-3-ium-4,9-dione;3-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[[4-[4-(furan-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione;1-[2-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-methyltriazolo[4,5-g]quinolin-1-ium-4,9-dione;2-methyl-6-nitro-3-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethyl]benzo[f]benzotriazol-3-ium-4,9-dione;3-[[4-(4-methylphenyl)phenyl]methyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
CID 157499739
3-[2-[[4-(1-adamantyl)piperazin-1-yl]amino]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;7-(6-aminohexyl)-3-[2-[4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]phenyl]ethyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2,3-dihydro-1-benzofuran-6-yl)piperazin-1-yl]-3-oxopropyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;1-[2-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione;3-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[[1-(6-methyl-2-pyridinyl)piperidin-4-yl]amino]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-nitro-3-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione
CID 158517530
3-[3-(7-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(4-benzylpiperidin-1-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(5,5-dimethyl-4,6-dihydro-1,3-oxazin-2-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(5,5-dimethylpiperidin-2-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-methylpropyl 4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazine-1-carboxylate;2-methylpropyl 6-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]pyridine-3-carboxylate;3-[3-(1-oxa-8-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
CID 165041469
3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
CID 130328503
N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-5-(dimethylamino)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrobenzenesulfonamide
CID 67118758
N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
CID 66909370
N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]benzenesulfonamide
CID 159973097
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(7H-cyclopenta[b]pyridin-3-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide;1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[3-methylsulfonyl-4-[[(3S)-1-piperidin-1-ylpentan-3-yl]amino]phenyl]sulfonylethanone;1-[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylethanone
CID 160678049
4-[[1-(benzenesulfonyl)-5-(dimethylamino)pentan-2-yl]amino]-N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide
CID 66909779
4-[4-[[2-(4-chlorophenyl)-5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 170329760
N-[7-[4-[[2-(4-chlorophenyl)-5-fluorophenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
CID 67119068
3-[3-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
CID 25196297

Frequently Asked Questions

What is the IUPAC name of 3-[3-(7-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;1-[3-[4-(1-benzofuran-6-yl)pyrazin-1-yl]propyl]-6-hydroxy-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-morpholin-4-ylsulfonylphenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(5-pyridin-2-ylpiperidin-2-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(5,5-dimethyl-1,3-dioxan-2-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;8-[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-7-yl]octanimidamide;3-[3-[4-[4-[2-(4-methylphenyl)phenyl]sulfonylpiperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(1-oxa-8-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?
The IUPAC name of 3-[3-(7-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;1-[3-[4-(1-benzofuran-6-yl)pyrazin-1-yl]propyl]-6-hydroxy-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-morpholin-4-ylsulfonylphenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(5-pyridin-2-ylpiperidin-2-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(5,5-dimethyl-1,3-dioxan-2-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;8-[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-7-yl]octanimidamide;3-[3-[4-[4-[2-(4-methylphenyl)phenyl]sulfonylpiperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(1-oxa-8-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione (CID 158587701) is 3-[3-(7-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;1-[3-[4-(1-benzofuran-6-yl)pyrazin-1-yl]propyl]-6-hydroxy-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-morpholin-4-ylsulfonylphenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(5-pyridin-2-ylpiperidin-2-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(5,5-dimethyl-1,3-dioxan-2-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;8-[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-7-yl]octanimidamide;3-[3-[4-[4-[2-(4-methylphenyl)phenyl]sulfonylpiperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(1-oxa-8-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione.
What is the SMILES notation for 3-[3-(7-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;1-[3-[4-(1-benzofuran-6-yl)pyrazin-1-yl]propyl]-6-hydroxy-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-morpholin-4-ylsulfonylphenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(5-pyridin-2-ylpiperidin-2-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(5,5-dimethyl-1,3-dioxan-2-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;8-[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-7-yl]octanimidamide;3-[3-[4-[4-[2-(4-methylphenyl)phenyl]sulfonylpiperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(1-oxa-8-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?
The canonical SMILES for 3-[3-(7-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;1-[3-[4-(1-benzofuran-6-yl)pyrazin-1-yl]propyl]-6-hydroxy-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-morpholin-4-ylsulfonylphenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(5-pyridin-2-ylpiperidin-2-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(5,5-dimethyl-1,3-dioxan-2-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;8-[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-7-yl]octanimidamide;3-[3-[4-[4-[2-(4-methylphenyl)phenyl]sulfonylpiperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(1-oxa-8-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione is CC1(C)COC(CCCn2c3c(n[n+]2[O-])C(=O)c2ccccc2C3=O)OC1.CN(C)CCCC(Cc1ccc2c(c1)C(=O)c1n[n+]([O-])n(CCCC3CCC(c4ccccn4)CN3)c1C2=O)Sc1ccccc1.Cc1ccc(-c2ccccc2S(=O)(=O)N2CCN(c3ccc(CCCn4c5c(n[n+]4[O-])C(=O)c4ccccc4C5=O)cc3)CC2)cc1.O=C1c2cc(O)ccc2C(=O)c2c1n[n+]([O-])n2CCCN1C=CN(c2ccc3ccoc3c2)C=C1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCC1CCC2(CCCC2)CN1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCN1CCC2(CCCO2)CC1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCc1ccc(N2CCN(Cc3cc(S(=O)(=O)N4CCOCC4)ccc3-c3ccc(Cl)cc3)CC2)cc1.[H]/N=C(\N)CCCCCCCc1cc2c(cc1[N+](=O)[O-])C(=O)c1c(n[n+]([O-])n1CCCN1CCC3(CC1)OCCO3)C2=O.
What is the InChIKey of 3-[3-(7-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;1-[3-[4-(1-benzofuran-6-yl)pyrazin-1-yl]propyl]-6-hydroxy-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-morpholin-4-ylsulfonylphenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(5-pyridin-2-ylpiperidin-2-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(5,5-dimethyl-1,3-dioxan-2-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;8-[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-7-yl]octanimidamide;3-[3-[4-[4-[2-(4-methylphenyl)phenyl]sulfonylpiperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(1-oxa-8-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?
The InChIKey is HUANUJQCKHFUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39ClN6O6S.C36H42N6O3S.C36H33N5O5S.C28H37N7O7.C25H19N5O5.C22H26N4O3.C21H24N4O4.C19H21N3O5/c41-31-11-9-29(10-12-31)34-16-15-33(54(51,52)45-22-24-53-25-23-45)26-30(34)27-43-18-20-44(21-19-43)32-13-7-28(8-14-32)4-3-17-46-38-37(42-47(46)50)39(48)35-5-1-2-6-36(35)40(38)49;1-40(2)20-9-13-29(46-28-11-4-3-5-12-28)22-25-15-18-30-31(23-25)35(43)33-34(36(30)44)41(42(45)39-33)21-8-10-27-17-16-26(24-38-27)32-14-6-7-19-37-32;1-25-12-16-27(17-13-25)29-8-4-5-11-32(29)47(45,46)39-23-21-38(22-24-39)28-18-14-26(15-19-28)7-6-20-40-34-33(37-41(40)44)35(42)30-9-2-3-10-31(30)36(34)43;29-23(30)8-5-3-1-2-4-7-19-17-20-21(18-22(19)34(38)39)27(37)25-24(26(20)36)31-35(40)33(25)12-6-11-32-13-9-28(10-14-32)41-15-16-42-28;31-18-4-5-19-20(15-18)24(32)22-23(25(19)33)29(30(34)26-22)8-1-7-27-9-11-28(12-10-27)17-3-2-16-6-13-35-21(16)14-17;27-20-16-7-1-2-8-17(16)21(28)19-18(20)24-26(29)25(19)13-5-6-15-9-12-22(14-23-15)10-3-4-11-22;26-19-15-5-1-2-6-16(15)20(27)18-17(19)22-25(28)24(18)11-4-10-23-12-8-21(9-13-23)7-3-14-29-21;1-19(2)10-26-14(27-11-19)8-5-9-21-16-15(20-22(21)25)17(23)12-6-3-4-7-13(12)18(16)24/h1-2,5-16,26H,3-4,17-25,27H2;3-7,11-12,14-15,18-19,23,26-27,29,38H,8-10,13,16-17,20-22,24H2,1-2H3;2-5,8-19H,6-7,20-24H2,1H3;17-18H,1-16H2,(H3,29,30);2-6,9-15,31H,1,7-8H2;1-2,7-8,15,23H,3-6,9-14H2;1-2,5-6H,3-4,7-14H2;3-4,6-7,14H,5,8-11H2,1-2H3.
What are the key properties of 3-[3-(7-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;1-[3-[4-(1-benzofuran-6-yl)pyrazin-1-yl]propyl]-6-hydroxy-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-morpholin-4-ylsulfonylphenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(5-pyridin-2-ylpiperidin-2-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(5,5-dimethyl-1,3-dioxan-2-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;8-[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-7-yl]octanimidamide;3-[3-[4-[4-[2-(4-methylphenyl)phenyl]sulfonylpiperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(1-oxa-8-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?
3-[3-(7-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;1-[3-[4-(1-benzofuran-6-yl)pyrazin-1-yl]propyl]-6-hydroxy-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-morpholin-4-ylsulfonylphenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(5-pyridin-2-ylpiperidin-2-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(5,5-dimethyl-1,3-dioxan-2-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;8-[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-7-yl]octanimidamide;3-[3-[4-[4-[2-(4-methylphenyl)phenyl]sulfonylpiperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(1-oxa-8-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione has a molecular weight of 4269.32 g/mol, XLogP of 24.38, 61 rotatable bonds, 5 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(7-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;1-[3-[4-(1-benzofuran-6-yl)pyrazin-1-yl]propyl]-6-hydroxy-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-morpholin-4-ylsulfonylphenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(5-pyridin-2-ylpiperidin-2-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(5,5-dimethyl-1,3-dioxan-2-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;8-[3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-7-yl]octanimidamide;3-[3-[4-[4-[2-(4-methylphenyl)phenyl]sulfonylpiperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(1-oxa-8-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione is sourced from PubChem (CID 158587701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).