magnesium;bis((3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol);bis(4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);bis(4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;benzene;bis(4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);oxolane;chloride

C213H268Br2ClMgN47O15 — CID 158252676

IUPACmagnesium;bis((3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol);bis(4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);bis(4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;benzene;bis(4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);oxolane;chloride
SMILESC1CCOC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Br)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Br)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@@H]6CC(O)(c7ccccc7)C[C@@H]6C5)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@@H]6CC(O)(c7ccccc7)C[C@@H]6C5)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@H]6CC(=O)C[C@H]6C5)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@H]6CC(O)C[C@H]6C5)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@H]6CC(O)C[C@H]6C5)cccn4n3)cc2)CC1.OC1C[C@H]2CCC[C@H]2C1.OC1C[C@H]2CCC[C@H]2C1.[Cl-].[Mg+2].[c-]1ccccc1
InChIInChI=1S/2C33H39N7O2.2C27H35N7O2.C27H33N7O2.2C20H23BrN6O.2C8H14O.C6H5.C4H8O.ClH.Mg/c2*1-37-17-14-28(15-18-37)38(2)31(41)23-10-12-27(13-11-23)34-32-35-30-29(9-6-16-40(30)36-32)39-21-24-19-33(42,20-25(24)22-39)26-7-4-3-5-8-26;3*1-31-12-9-22(10-13-31)32(2)26(36)18-5-7-21(8-6-18)28-27-29-25-24(4-3-11-34(25)30-27)33-16-19-14-23(35)15-20(19)17-33;2*1-25-12-9-16(10-13-25)26(2)19(28)14-5-7-15(8-6-14)22-20-23-18-17(21)4-3-11-27(18)24-20;2*9-8-4-6-2-1-3-7(6)5-8;1-2-4-6-5-3-1;1-2-4-5-3-1;;/h2*3-13,16,24-25,28,42H,14-15,17-22H2,1-2H3,(H,34,36);2*3-8,11,19-20,22-23,35H,9-10,12-17H2,1-2H3,(H,28,30);3-8,11,19-20,22H,9-10,12-17H2,1-2H3,(H,28,30);2*3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24);2*6-9H,1-5H2;1-5H;1-4H2;1H;/q;;;;;;;;;-1;;;+2/p-1/t2*24-,25+,33?;2*19-,20+,23?;19-,20+;;;2*6-,7+,8?;;;;
InChIKeyJYVXRVRLOJQKOK-BOGOISGISA-M
MW3946.37 g/mol
LogP26.32
Rot. Bonds35

About magnesium;bis((3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol);bis(4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);bis(4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;benzene;bis(4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);oxolane;chloride

magnesium;bis((3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol);bis(4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);bis(4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;benzene;bis(4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);oxolane;chloride (PubChem CID 158252676) has the molecular formula C213H268Br2ClMgN47O15 and a molecular weight of 3946.37 g/mol. Its IUPAC name is magnesium;bis((3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol);bis(4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);bis(4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;benzene;bis(4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);oxolane;chloride.

Molecular Properties

Compound Namemagnesium;bis((3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol);bis(4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);bis(4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;benzene;bis(4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);oxolane;chloride
PubChem CID158252676
Molecular FormulaC213H268Br2ClMgN47O15
Molecular Weight3946.37 g/mol
Exact Mass3940.96
IUPAC Namemagnesium;bis((3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol);bis(4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);bis(4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;benzene;bis(4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);oxolane;chloride
SMILESC1CCOC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Br)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Br)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@@H]6CC(O)(c7ccccc7)C[C@@H]6C5)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@@H]6CC(O)(c7ccccc7)C[C@@H]6C5)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@H]6CC(=O)C[C@H]6C5)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@H]6CC(O)C[C@H]6C5)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@H]6CC(O)C[C@H]6C5)cccn4n3)cc2)CC1.OC1C[C@H]2CCC[C@H]2C1.OC1C[C@H]2CCC[C@H]2C1.[Cl-].[Mg+2].[c-]1ccccc1
InChIInChI=1S/2C33H39N7O2.2C27H35N7O2.C27H33N7O2.2C20H23BrN6O.2C8H14O.C6H5.C4H8O.ClH.Mg/c2*1-37-17-14-28(15-18-37)38(2)31(41)23-10-12-27(13-11-23)34-32-35-30-29(9-6-16-40(30)36-32)39-21-24-19-33(42,20-25(24)22-39)26-7-4-3-5-8-26;3*1-31-12-9-22(10-13-31)32(2)26(36)18-5-7-21(8-6-18)28-27-29-25-24(4-3-11-34(25)30-27)33-16-19-14-23(35)15-20(19)17-33;2*1-25-12-9-16(10-13-25)26(2)19(28)14-5-7-15(8-6-14)22-20-23-18-17(21)4-3-11-27(18)24-20;2*9-8-4-6-2-1-3-7(6)5-8;1-2-4-6-5-3-1;1-2-4-5-3-1;;/h2*3-13,16,24-25,28,42H,14-15,17-22H2,1-2H3,(H,34,36);2*3-8,11,19-20,22-23,35H,9-10,12-17H2,1-2H3,(H,28,30);3-8,11,19-20,22H,9-10,12-17H2,1-2H3,(H,28,30);2*3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24);2*6-9H,1-5H2;1-5H;1-4H2;1H;/q;;;;;;;;;-1;;;+2/p-1/t2*24-,25+,33?;2*19-,20+,23?;19-,20+;;;2*6-,7+,8?;;;;
InChIKeyJYVXRVRLOJQKOK-BOGOISGISA-M
XLogP26.32
TPSA624.27 Ų
H-Bond Donors13
H-Bond Acceptors55
Rotatable Bonds35
Heavy Atoms279
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003946.37
LogP ≤ 526.32
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1055

Analyze magnesium;bis((3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol);bis(4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);bis(4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;benzene;bis(4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);oxolane;chloride with MolForge

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Related Compounds

4-[[8-[(3aS,6aR)-3a-[[4-[[4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]-methylamino]-1-methylpiperidin-3-yl]methylamino]-5-oxo-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 130315627
magnesium;4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[(3aR,6aS)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;benzene;oxolane;chloride
CID 158584434
4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 159633498
magnesium;(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;4-[[8-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;bis(4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;benzene;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;oxolane;chloride
CID 159795986
magnesium;acetonitrile;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate;tert-butyl 4-cyclopentyl-4-(isocyanomethyl)piperidine-1-carboxylate;copper;cyclopentane;4-[[8-[4-cyclopentyl-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;1-cyclopentyl-1-(isocyanomethyl)cyclohexane;4-[[8-[4-cyclopentyl-4-(isocyanomethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;2-[4-cyclopentyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-isocyanoacetic acid;oxocopper;bromide
CID 161332303
(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;4-[[8-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 162053526

Frequently Asked Questions

What is the IUPAC name of magnesium;bis((3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol);bis(4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);bis(4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;benzene;bis(4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);oxolane;chloride?
The IUPAC name of magnesium;bis((3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol);bis(4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);bis(4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;benzene;bis(4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);oxolane;chloride (CID 158252676) is magnesium;bis((3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol);bis(4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);bis(4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;benzene;bis(4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);oxolane;chloride.
What is the SMILES notation for magnesium;bis((3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol);bis(4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);bis(4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;benzene;bis(4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);oxolane;chloride?
The canonical SMILES for magnesium;bis((3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol);bis(4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);bis(4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;benzene;bis(4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);oxolane;chloride is C1CCOC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Br)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Br)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@@H]6CC(O)(c7ccccc7)C[C@@H]6C5)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@@H]6CC(O)(c7ccccc7)C[C@@H]6C5)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@H]6CC(=O)C[C@H]6C5)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@H]6CC(O)C[C@H]6C5)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@H]6CC(O)C[C@H]6C5)cccn4n3)cc2)CC1.OC1C[C@H]2CCC[C@H]2C1.OC1C[C@H]2CCC[C@H]2C1.[Cl-].[Mg+2].[c-]1ccccc1.
What is the InChIKey of magnesium;bis((3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol);bis(4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);bis(4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;benzene;bis(4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);oxolane;chloride?
The InChIKey is JYVXRVRLOJQKOK-BOGOISGISA-M. The full InChI is InChI=1S/2C33H39N7O2.2C27H35N7O2.C27H33N7O2.2C20H23BrN6O.2C8H14O.C6H5.C4H8O.ClH.Mg/c2*1-37-17-14-28(15-18-37)38(2)31(41)23-10-12-27(13-11-23)34-32-35-30-29(9-6-16-40(30)36-32)39-21-24-19-33(42,20-25(24)22-39)26-7-4-3-5-8-26;3*1-31-12-9-22(10-13-31)32(2)26(36)18-5-7-21(8-6-18)28-27-29-25-24(4-3-11-34(25)30-27)33-16-19-14-23(35)15-20(19)17-33;2*1-25-12-9-16(10-13-25)26(2)19(28)14-5-7-15(8-6-14)22-20-23-18-17(21)4-3-11-27(18)24-20;2*9-8-4-6-2-1-3-7(6)5-8;1-2-4-6-5-3-1;1-2-4-5-3-1;;/h2*3-13,16,24-25,28,42H,14-15,17-22H2,1-2H3,(H,34,36);2*3-8,11,19-20,22-23,35H,9-10,12-17H2,1-2H3,(H,28,30);3-8,11,19-20,22H,9-10,12-17H2,1-2H3,(H,28,30);2*3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24);2*6-9H,1-5H2;1-5H;1-4H2;1H;/q;;;;;;;;;-1;;;+2/p-1/t2*24-,25+,33?;2*19-,20+,23?;19-,20+;;;2*6-,7+,8?;;;;.
What are the key properties of magnesium;bis((3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol);bis(4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);bis(4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;benzene;bis(4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);oxolane;chloride?
magnesium;bis((3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol);bis(4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);bis(4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;benzene;bis(4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);oxolane;chloride has a molecular weight of 3946.37 g/mol, XLogP of 26.32, 35 rotatable bonds, 13 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;bis((3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol);bis(4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);bis(4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;benzene;bis(4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);oxolane;chloride is sourced from PubChem (CID 158252676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).