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

C227H229N49O39 — CID 158517530

IUPAC3-[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
SMILESCOc1cc(-c2ccc(C)cc2)ccc1CCn1c2c(n[n+]1[O-])C(=O)c1ncccc1C2=O.COc1cc(CCCN2CCOCC2)ccc1-c1ccc(CCn2c3c(n[n+]2[O-])C(=O)c2cc(CCCCCCN)c([N+](=O)[O-])cc2C3=O)cc1.COc1ccc2[nH]cc(C3=CCN(CCn4c5c(n[n+]4[O-])C(=O)c4ccccc4C5=O)CC3)c2c1.Cc1cccc(N2CCC(NCCn3c4c(n[n+]3[O-])C(=O)c3ccccc3C4=O)CC2)n1.Cc1cccc(N2CCN(CCn3c4c(n[n+]3[O-])C(=O)c3ccccc3C4=O)CC2)c1.O=C1c2ccc([N+](=O)[O-])cc2C(=O)c2c1n[n+]([O-])n2CCN1CCC2(CCCO2)CC1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCC(=O)N1CCN(c2ccc3c(c2)OCC3)CC1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCC(=O)N1CCN(c2ncccn2)CC1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCNN1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C38H44N6O7.C26H32N6O3.C26H23N5O4.C25H23N5O5.C25H20N4O4.C23H24N6O3.C23H23N5O3.C21H19N7O4.C20H21N5O6/c1-50-34-23-27(7-6-17-41-19-21-51-22-20-41)11-14-30(34)28-12-9-26(10-13-28)15-18-42-36-35(40-44(42)49)37(45)31-24-29(8-4-2-3-5-16-39)33(43(47)48)25-32(31)38(36)46;33-24-20-3-1-2-4-21(20)25(34)23-22(24)28-32(35)31(23)6-5-27-30-9-7-29(8-10-30)26-14-17-11-18(15-26)13-19(12-17)16-26;1-35-17-6-7-22-20(14-17)21(15-27-22)16-8-10-29(11-9-16)12-13-30-24-23(28-31(30)34)25(32)18-4-2-3-5-19(18)26(24)33;31-21(28-12-10-27(11-13-28)17-6-5-16-8-14-35-20(16)15-17)7-9-29-23-22(26-30(29)34)24(32)18-3-1-2-4-19(18)25(23)33;1-15-5-7-16(8-6-15)18-10-9-17(20(14-18)33-2)11-13-28-23-22(27-29(28)32)25(31)21-19(24(23)30)4-3-12-26-21;1-15-5-4-8-19(25-15)27-12-9-16(10-13-27)24-11-14-28-21-20(26-29(28)32)22(30)17-6-2-3-7-18(17)23(21)31;1-16-5-4-6-17(15-16)26-12-9-25(10-13-26)11-14-27-21-20(24-28(27)31)22(29)18-7-2-3-8-19(18)23(21)30;29-16(25-10-12-26(13-11-25)21-22-7-3-8-23-21)6-9-27-18-17(24-28(27)32)19(30)14-4-1-2-5-15(14)20(18)31;26-18-14-3-2-13(24(28)29)12-15(14)19(27)17-16(18)21-25(30)23(17)10-9-22-7-5-20(6-8-22)4-1-11-31-20/h9-14,23-25H,2-8,15-22,39H2,1H3;1-4,17-19,27H,5-16H2;2-8,14-15,27H,9-13H2,1H3;1-6,15H,7-14H2;3-10,12,14H,11,13H2,1-2H3;2-8,16,24H,9-14H2,1H3;2-8,15H,9-14H2,1H3;1-5,7-8H,6,9-13H2;2-3,12H,1,4-11H2
InChIKeyHLUUBWZLWBVTFT-UHFFFAOYSA-N
MW4267.63 g/mol
LogP15.62
Rot. Bonds52

About 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

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 (PubChem CID 158517530) has the molecular formula C227H229N49O39 and a molecular weight of 4267.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID158517530
Molecular FormulaC227H229N49O39
Molecular Weight4267.63 g/mol
Exact Mass4264.74
IUPAC Name3-[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
SMILESCOc1cc(-c2ccc(C)cc2)ccc1CCn1c2c(n[n+]1[O-])C(=O)c1ncccc1C2=O.COc1cc(CCCN2CCOCC2)ccc1-c1ccc(CCn2c3c(n[n+]2[O-])C(=O)c2cc(CCCCCCN)c([N+](=O)[O-])cc2C3=O)cc1.COc1ccc2[nH]cc(C3=CCN(CCn4c5c(n[n+]4[O-])C(=O)c4ccccc4C5=O)CC3)c2c1.Cc1cccc(N2CCC(NCCn3c4c(n[n+]3[O-])C(=O)c3ccccc3C4=O)CC2)n1.Cc1cccc(N2CCN(CCn3c4c(n[n+]3[O-])C(=O)c3ccccc3C4=O)CC2)c1.O=C1c2ccc([N+](=O)[O-])cc2C(=O)c2c1n[n+]([O-])n2CCN1CCC2(CCCO2)CC1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCC(=O)N1CCN(c2ccc3c(c2)OCC3)CC1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCC(=O)N1CCN(c2ncccn2)CC1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCNN1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C38H44N6O7.C26H32N6O3.C26H23N5O4.C25H23N5O5.C25H20N4O4.C23H24N6O3.C23H23N5O3.C21H19N7O4.C20H21N5O6/c1-50-34-23-27(7-6-17-41-19-21-51-22-20-41)11-14-30(34)28-12-9-26(10-13-28)15-18-42-36-35(40-44(42)49)37(45)31-24-29(8-4-2-3-5-16-39)33(43(47)48)25-32(31)38(36)46;33-24-20-3-1-2-4-21(20)25(34)23-22(24)28-32(35)31(23)6-5-27-30-9-7-29(8-10-30)26-14-17-11-18(15-26)13-19(12-17)16-26;1-35-17-6-7-22-20(14-17)21(15-27-22)16-8-10-29(11-9-16)12-13-30-24-23(28-31(30)34)25(32)18-4-2-3-5-19(18)26(24)33;31-21(28-12-10-27(11-13-28)17-6-5-16-8-14-35-20(16)15-17)7-9-29-23-22(26-30(29)34)24(32)18-3-1-2-4-19(18)25(23)33;1-15-5-7-16(8-6-15)18-10-9-17(20(14-18)33-2)11-13-28-23-22(27-29(28)32)25(31)21-19(24(23)30)4-3-12-26-21;1-15-5-4-8-19(25-15)27-12-9-16(10-13-27)24-11-14-28-21-20(26-29(28)32)22(30)17-6-2-3-7-18(17)23(21)31;1-16-5-4-6-17(15-16)26-12-9-25(10-13-26)11-14-27-21-20(24-28(27)31)22(29)18-7-2-3-8-19(18)23(21)30;29-16(25-10-12-26(13-11-25)21-22-7-3-8-23-21)6-9-27-18-17(24-28(27)32)19(30)14-4-1-2-5-15(14)20(18)31;26-18-14-3-2-13(24(28)29)12-15(14)19(27)17-16(18)21-25(30)23(17)10-9-22-7-5-20(6-8-22)4-1-11-31-20/h9-14,23-25H,2-8,15-22,39H2,1H3;1-4,17-19,27H,5-16H2;2-8,14-15,27H,9-13H2,1H3;1-6,15H,7-14H2;3-10,12,14H,11,13H2,1-2H3;2-8,16,24H,9-14H2,1H3;2-8,15H,9-14H2,1H3;1-5,7-8H,6,9-13H2;2-3,12H,1,4-11H2
InChIKeyHLUUBWZLWBVTFT-UHFFFAOYSA-N
XLogP15.62
TPSA1042.21 Ų
H-Bond Donors4
H-Bond Acceptors74
Rotatable Bonds52
Heavy Atoms315
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004267.63
LogP ≤ 515.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1074

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2ccc(C)cc2)ccc1CCn1c2c(n[n+]1[O-])C(=O)c1ncccc1C2=O.COc1cc(CCCN2CCOCC2)ccc1-c1ccc(CCn2c3c(n[n+]2[O-])C(=O)c2cc(CCCCCCN)c([N+](=O)[O-])cc2C3=O)cc1.COc1ccc2[nH]cc(C3=CCN(CCn4c5c(n[n+]4[O-])C(=O)c4ccccc4C5=O)CC3)c2c1.Cc1cccc(N2CCC(NCCn3c4c(n[n+]3[O-])C(=O)c3ccccc3C4=O)CC2)n1.Cc1cccc(N2CCN(CCn3c4c(n[n+]3[O-])C(=O)c3ccccc3C4=O)CC2)c1.O=C1c2ccc([N+](=O)[O-])cc2C(=O)c2c1n[n+]([O-])n2CCN1CCC2(CCCO2)CC1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCC(=O)N1CCN(c2ccc3c(c2)OCC3)CC1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCC(=O)N1CCN(c2ncccn2)CC1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCNN1CCN(C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 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?
The InChIKey is HLUUBWZLWBVTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N6O7.C26H32N6O3.C26H23N5O4.C25H23N5O5.C25H20N4O4.C23H24N6O3.C23H23N5O3.C21H19N7O4.C20H21N5O6/c1-50-34-23-27(7-6-17-41-19-21-51-22-20-41)11-14-30(34)28-12-9-26(10-13-28)15-18-42-36-35(40-44(42)49)37(45)31-24-29(8-4-2-3-5-16-39)33(43(47)48)25-32(31)38(36)46;33-24-20-3-1-2-4-21(20)25(34)23-22(24)28-32(35)31(23)6-5-27-30-9-7-29(8-10-30)26-14-17-11-18(15-26)13-19(12-17)16-26;1-35-17-6-7-22-20(14-17)21(15-27-22)16-8-10-29(11-9-16)12-13-30-24-23(28-31(30)34)25(32)18-4-2-3-5-19(18)26(24)33;31-21(28-12-10-27(11-13-28)17-6-5-16-8-14-35-20(16)15-17)7-9-29-23-22(26-30(29)34)24(32)18-3-1-2-4-19(18)25(23)33;1-15-5-7-16(8-6-15)18-10-9-17(20(14-18)33-2)11-13-28-23-22(27-29(28)32)25(31)21-19(24(23)30)4-3-12-26-21;1-15-5-4-8-19(25-15)27-12-9-16(10-13-27)24-11-14-28-21-20(26-29(28)32)22(30)17-6-2-3-7-18(17)23(21)31;1-16-5-4-6-17(15-16)26-12-9-25(10-13-26)11-14-27-21-20(24-28(27)31)22(29)18-7-2-3-8-19(18)23(21)30;29-16(25-10-12-26(13-11-25)21-22-7-3-8-23-21)6-9-27-18-17(24-28(27)32)19(30)14-4-1-2-5-15(14)20(18)31;26-18-14-3-2-13(24(28)29)12-15(14)19(27)17-16(18)21-25(30)23(17)10-9-22-7-5-20(6-8-22)4-1-11-31-20/h9-14,23-25H,2-8,15-22,39H2,1H3;1-4,17-19,27H,5-16H2;2-8,14-15,27H,9-13H2,1H3;1-6,15H,7-14H2;3-10,12,14H,11,13H2,1-2H3;2-8,16,24H,9-14H2,1H3;2-8,15H,9-14H2,1H3;1-5,7-8H,6,9-13H2;2-3,12H,1,4-11H2.
What are the key properties of 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?
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 has a molecular weight of 4267.63 g/mol, XLogP of 15.62, 52 rotatable bonds, 4 hydrogen bond donors, and 74 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158517530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).