sodium;2-bromo-N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-1,3-thiazole;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxamide;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizin-5-amine;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(1,3-thiazol-2-yl)indolizin-5-amine;5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide

C131H167B3Br2ClN21NaO17S4- — CID 161293483

IUPACsodium;2-bromo-N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-1,3-thiazole;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxamide;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizin-5-amine;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(1,3-thiazol-2-yl)indolizin-5-amine;5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide
SMILESBrc1nccs1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCN(c1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc2cc(-c3nccs3)cn12)C1CCOCC1.CCN(c1c(C)c(C(=O)O)cc2cc(-c3nccs3)cn12)C1CCOCC1.Cc1cc(C)c(C[N-]Cl)c(=O)[nH]1.[C-]#[N+]c1cc2cc(-c3nccs3)cn2c(N(CC)C2CCOCC2)c1C.[C-]#[N+]c1cc2cc(B3OC(C)(C)C(C)(C)O3)cn2c(N(CC)C2CCOCC2)c1C.[C-]#[N+]c1cc2cc(Br)cn2c(N(CC)C2CCOCC2)c1C.[Na+].[OH-]
InChIInChI=1S/C28H33N5O3S.C23H32BN3O3.C20H22N4OS.C20H23N3O3S.C17H20BrN3O.C12H24B2O4.C8H10ClN2O.C3H2BrNS.Na.H2O/c1-5-32(21-6-9-36-10-7-21)28-19(4)23(14-22-13-20(16-33(22)28)27-29-8-11-37-27)25(34)30-15-24-17(2)12-18(3)31-26(24)35;1-8-26(18-9-11-28-12-10-18)21-16(2)20(25-7)14-19-13-17(15-27(19)21)24-29-22(3,4)23(5,6)30-24;1-4-23(16-5-8-25-9-6-16)20-14(2)18(21-3)12-17-11-15(13-24(17)20)19-22-7-10-26-19;1-3-22(15-4-7-26-8-5-15)19-13(2)17(20(24)25)11-16-10-14(12-23(16)19)18-21-6-9-27-18;1-4-20(14-5-7-22-8-6-14)17-12(2)16(19-3)10-15-9-13(18)11-21(15)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5-3-6(2)11-8(12)7(5)4-10-9;4-3-5-1-2-6-3;;/h8,11-14,16,21H,5-7,9-10,15H2,1-4H3,(H,30,34)(H,31,35);13-15,18H,8-12H2,1-6H3;7,10-13,16H,4-6,8-9H2,1-2H3;6,9-12,15H,3-5,7-8H2,1-2H3,(H,24,25);9-11,14H,4-8H2,1-2H3;1-8H3;3H,4H2,1-2H3,(H,11,12);1-2H;;1H2/q;;;;;;-1;;+1;/p-1
InChIKeyVGRAIWJNZJPIEX-UHFFFAOYSA-M
MW2686.86 g/mol
LogP25.28
Rot. Bonds26

About sodium;2-bromo-N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-1,3-thiazole;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxamide;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizin-5-amine;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(1,3-thiazol-2-yl)indolizin-5-amine;5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide

sodium;2-bromo-N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-1,3-thiazole;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxamide;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizin-5-amine;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(1,3-thiazol-2-yl)indolizin-5-amine;5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide (PubChem CID 161293483) has the molecular formula C131H167B3Br2ClN21NaO17S4- and a molecular weight of 2686.86 g/mol. Its IUPAC name is sodium;2-bromo-N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-1,3-thiazole;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxamide;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizin-5-amine;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(1,3-thiazol-2-yl)indolizin-5-amine;5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide.

Molecular Properties

Compound Namesodium;2-bromo-N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-1,3-thiazole;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxamide;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizin-5-amine;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(1,3-thiazol-2-yl)indolizin-5-amine;5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide
PubChem CID161293483
Molecular FormulaC131H167B3Br2ClN21NaO17S4-
Molecular Weight2686.86 g/mol
Exact Mass2683.00
IUPAC Namesodium;2-bromo-N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-1,3-thiazole;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxamide;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizin-5-amine;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(1,3-thiazol-2-yl)indolizin-5-amine;5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide
SMILESBrc1nccs1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCN(c1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc2cc(-c3nccs3)cn12)C1CCOCC1.CCN(c1c(C)c(C(=O)O)cc2cc(-c3nccs3)cn12)C1CCOCC1.Cc1cc(C)c(C[N-]Cl)c(=O)[nH]1.[C-]#[N+]c1cc2cc(-c3nccs3)cn2c(N(CC)C2CCOCC2)c1C.[C-]#[N+]c1cc2cc(B3OC(C)(C)C(C)(C)O3)cn2c(N(CC)C2CCOCC2)c1C.[C-]#[N+]c1cc2cc(Br)cn2c(N(CC)C2CCOCC2)c1C.[Na+].[OH-]
InChIInChI=1S/C28H33N5O3S.C23H32BN3O3.C20H22N4OS.C20H23N3O3S.C17H20BrN3O.C12H24B2O4.C8H10ClN2O.C3H2BrNS.Na.H2O/c1-5-32(21-6-9-36-10-7-21)28-19(4)23(14-22-13-20(16-33(22)28)27-29-8-11-37-27)25(34)30-15-24-17(2)12-18(3)31-26(24)35;1-8-26(18-9-11-28-12-10-18)21-16(2)20(25-7)14-19-13-17(15-27(19)21)24-29-22(3,4)23(5,6)30-24;1-4-23(16-5-8-25-9-6-16)20-14(2)18(21-3)12-17-11-15(13-24(17)20)19-22-7-10-26-19;1-3-22(15-4-7-26-8-5-15)19-13(2)17(20(24)25)11-16-10-14(12-23(16)19)18-21-6-9-27-18;1-4-20(14-5-7-22-8-6-14)17-12(2)16(19-3)10-15-9-13(18)11-21(15)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5-3-6(2)11-8(12)7(5)4-10-9;4-3-5-1-2-6-3;;/h8,11-14,16,21H,5-7,9-10,15H2,1-4H3,(H,30,34)(H,31,35);13-15,18H,8-12H2,1-6H3;7,10-13,16H,4-6,8-9H2,1-2H3;6,9-12,15H,3-5,7-8H2,1-2H3,(H,24,25);9-11,14H,4-8H2,1-2H3;1-8H3;3H,4H2,1-2H3,(H,11,12);1-2H;;1H2/q;;;;;;-1;;+1;/p-1
InChIKeyVGRAIWJNZJPIEX-UHFFFAOYSA-M
XLogP25.28
TPSA380.64 Ų
H-Bond Donors4
H-Bond Acceptors34
Rotatable Bonds26
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002686.86
LogP ≤ 525.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze sodium;2-bromo-N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-1,3-thiazole;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxamide;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizin-5-amine;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(1,3-thiazol-2-yl)indolizin-5-amine;5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide with MolForge

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Related Compounds

sodium;4-bromo-1-methylimidazole;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1-methylimidazol-4-yl)indolizine-7-carboxamide;N-ethyl-7-isocyano-6-methyl-2-(1-methylimidazol-4-yl)-N-(oxan-4-yl)indolizin-5-amine;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizin-5-amine;5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1-methylimidazol-4-yl)indolizine-7-carboxylic acid;methane;hydroxide
CID 158661647
sodium;2-bromo-N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)indolizin-5-amine;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(4-morpholin-4-ylphenyl)indolizine-7-carboxamide;N-ethyl-7-isocyano-6-methyl-2-(4-morpholin-4-ylphenyl)-N-(oxan-4-yl)indolizin-5-amine;5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(4-morpholin-4-ylphenyl)indolizine-7-carboxylic acid;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine;hydroxide
CID 160610281
sodium;2-bromo-N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)indolizin-5-amine;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1-methylpyrazol-4-yl)indolizine-7-carboxamide;N-ethyl-7-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-N-(oxan-4-yl)indolizin-5-amine;5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1-methylpyrazol-4-yl)indolizine-7-carboxylic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydroxide
CID 161140401
sodium;2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(piperidin-4-yl)amino]-6-methylindolizine-7-carboxamide;2-bromo-5-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-6-methylindolizine-7-carboxylic acid;2-bromo-7-isocyano-6-methylindolizin-5-amine;tert-butyl 4-[[2-bromo-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylindolizin-5-yl]-ethylamino]piperidine-1-carboxylate;tert-butyl 4-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)-ethylamino]piperidine-1-carboxylate;tert-butyl 4-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;deuterio(fluoro)methane;hydroxide
CID 161576930
sodium;2-bromo-N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)indolizin-5-amine;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-phenylindolizine-7-carboxamide;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-phenylindolizin-5-amine;5-[ethyl(oxan-4-yl)amino]-6-methyl-2-phenylindolizine-7-carboxylic acid;phenylboronic acid;hydroxide
CID 162020274

Frequently Asked Questions

What is the IUPAC name of sodium;2-bromo-N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-1,3-thiazole;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxamide;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizin-5-amine;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(1,3-thiazol-2-yl)indolizin-5-amine;5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide?
The IUPAC name of sodium;2-bromo-N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-1,3-thiazole;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxamide;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizin-5-amine;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(1,3-thiazol-2-yl)indolizin-5-amine;5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide (CID 161293483) is sodium;2-bromo-N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-1,3-thiazole;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxamide;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizin-5-amine;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(1,3-thiazol-2-yl)indolizin-5-amine;5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide.
What is the SMILES notation for sodium;2-bromo-N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-1,3-thiazole;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxamide;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizin-5-amine;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(1,3-thiazol-2-yl)indolizin-5-amine;5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide?
The canonical SMILES for sodium;2-bromo-N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-1,3-thiazole;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxamide;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizin-5-amine;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(1,3-thiazol-2-yl)indolizin-5-amine;5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide is Brc1nccs1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCN(c1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc2cc(-c3nccs3)cn12)C1CCOCC1.CCN(c1c(C)c(C(=O)O)cc2cc(-c3nccs3)cn12)C1CCOCC1.Cc1cc(C)c(C[N-]Cl)c(=O)[nH]1.[C-]#[N+]c1cc2cc(-c3nccs3)cn2c(N(CC)C2CCOCC2)c1C.[C-]#[N+]c1cc2cc(B3OC(C)(C)C(C)(C)O3)cn2c(N(CC)C2CCOCC2)c1C.[C-]#[N+]c1cc2cc(Br)cn2c(N(CC)C2CCOCC2)c1C.[Na+].[OH-].
What is the InChIKey of sodium;2-bromo-N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-1,3-thiazole;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxamide;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizin-5-amine;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(1,3-thiazol-2-yl)indolizin-5-amine;5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide?
The InChIKey is VGRAIWJNZJPIEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H33N5O3S.C23H32BN3O3.C20H22N4OS.C20H23N3O3S.C17H20BrN3O.C12H24B2O4.C8H10ClN2O.C3H2BrNS.Na.H2O/c1-5-32(21-6-9-36-10-7-21)28-19(4)23(14-22-13-20(16-33(22)28)27-29-8-11-37-27)25(34)30-15-24-17(2)12-18(3)31-26(24)35;1-8-26(18-9-11-28-12-10-18)21-16(2)20(25-7)14-19-13-17(15-27(19)21)24-29-22(3,4)23(5,6)30-24;1-4-23(16-5-8-25-9-6-16)20-14(2)18(21-3)12-17-11-15(13-24(17)20)19-22-7-10-26-19;1-3-22(15-4-7-26-8-5-15)19-13(2)17(20(24)25)11-16-10-14(12-23(16)19)18-21-6-9-27-18;1-4-20(14-5-7-22-8-6-14)17-12(2)16(19-3)10-15-9-13(18)11-21(15)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5-3-6(2)11-8(12)7(5)4-10-9;4-3-5-1-2-6-3;;/h8,11-14,16,21H,5-7,9-10,15H2,1-4H3,(H,30,34)(H,31,35);13-15,18H,8-12H2,1-6H3;7,10-13,16H,4-6,8-9H2,1-2H3;6,9-12,15H,3-5,7-8H2,1-2H3,(H,24,25);9-11,14H,4-8H2,1-2H3;1-8H3;3H,4H2,1-2H3,(H,11,12);1-2H;;1H2/q;;;;;;-1;;+1;/p-1.
What are the key properties of sodium;2-bromo-N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-1,3-thiazole;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxamide;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizin-5-amine;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(1,3-thiazol-2-yl)indolizin-5-amine;5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide?
sodium;2-bromo-N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-1,3-thiazole;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxamide;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizin-5-amine;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(1,3-thiazol-2-yl)indolizin-5-amine;5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide has a molecular weight of 2686.86 g/mol, XLogP of 25.28, 26 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-bromo-N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-1,3-thiazole;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxamide;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizin-5-amine;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(1,3-thiazol-2-yl)indolizin-5-amine;5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide is sourced from PubChem (CID 161293483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).