sodium;5-[azetidin-3-yl(ethyl)amino]-2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;2-bromo-7-isocyano-6-methylindolizin-5-amine;tert-butyl 3-[[2-bromo-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylindolizin-5-yl]-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-formyloxy-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;deuterio(fluoro)methane;hydroxide

C137H172Br6ClFN26NaO19- — CID 159422140

IUPACsodium;5-[azetidin-3-yl(ethyl)amino]-2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;2-bromo-7-isocyano-6-methylindolizin-5-amine;tert-butyl 3-[[2-bromo-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylindolizin-5-yl]-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-formyloxy-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;deuterio(fluoro)methane;hydroxide
SMILESCC(C)(C)OC(=O)N1CC(=O)C1.CCN(c1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc2cc(Br)cn12)C1CN(C(=O)OC(C)(C)C)C1.CCN(c1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc2cc(Br)cn12)C1CNC1.CCN(c1c(C)c(OC=O)cc2cc(Br)cn12)C1CN(C(=O)OC(C)(C)C)C1.Cc1cc(C)c(C[N-]Cl)c(=O)[nH]1.[2H]CF.[C-]#[N+]c1cc2cc(Br)cn2c(CC2CN(C(=O)OC(C)(C)C)C2)c1C.[C-]#[N+]c1cc2cc(Br)cn2c(N(CC)C2CN(C(=O)OC(C)(C)C)C2)c1C.[C-]#[N+]c1cc2cc(Br)cn2c(N)c1C.[Na+].[OH-]
InChIInChI=1S/C28H36BrN5O4.C23H28BrN5O2.C20H25BrN4O2.C20H26BrN3O4.C19H22BrN3O2.C10H8BrN3.C8H10ClN2O.C8H13NO3.CH3F.Na.H2O/c1-8-33(21-14-32(15-21)27(37)38-28(5,6)7)26-18(4)22(11-20-10-19(29)13-34(20)26)24(35)30-12-23-16(2)9-17(3)31-25(23)36;1-5-28(18-9-25-10-18)23-15(4)19(8-17-7-16(24)12-29(17)23)21(30)26-11-20-13(2)6-14(3)27-22(20)31;1-7-24(16-11-23(12-16)19(26)27-20(3,4)5)18-13(2)17(22-6)9-15-8-14(21)10-25(15)18;1-6-23(16-10-22(11-16)19(26)28-20(3,4)5)18-13(2)17(27-12-25)8-15-7-14(21)9-24(15)18;1-12-16(21-5)8-15-7-14(20)11-23(15)17(12)6-13-9-22(10-13)18(24)25-19(2,3)4;1-6-9(13-2)4-8-3-7(11)5-14(8)10(6)12;1-5-3-6(2)11-8(12)7(5)4-10-9;1-8(2,3)12-7(11)9-4-6(10)5-9;1-2;;/h9-11,13,21H,8,12,14-15H2,1-7H3,(H,30,35)(H,31,36);6-8,12,18,25H,5,9-11H2,1-4H3,(H,26,30)(H,27,31);8-10,16H,7,11-12H2,1-5H3;7-9,12,16H,6,10-11H2,1-5H3;7-8,11,13H,6,9-10H2,1-4H3;3-5H,12H2,1H3;3H,4H2,1-2H3,(H,11,12);4-5H2,1-3H3;1H3;;1H2/q;;;;;;-1;;;+1;/p-1/i;;;;;;;;1D;;
InChIKeyLPWYECPLMNOTBL-CDXTWVRVSA-M
MW3044.92 g/mol
LogP25.08
Rot. Bonds24

About sodium;5-[azetidin-3-yl(ethyl)amino]-2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;2-bromo-7-isocyano-6-methylindolizin-5-amine;tert-butyl 3-[[2-bromo-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylindolizin-5-yl]-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-formyloxy-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;deuterio(fluoro)methane;hydroxide

sodium;5-[azetidin-3-yl(ethyl)amino]-2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;2-bromo-7-isocyano-6-methylindolizin-5-amine;tert-butyl 3-[[2-bromo-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylindolizin-5-yl]-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-formyloxy-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;deuterio(fluoro)methane;hydroxide (PubChem CID 159422140) has the molecular formula C137H172Br6ClFN26NaO19- and a molecular weight of 3044.92 g/mol. Its IUPAC name is sodium;5-[azetidin-3-yl(ethyl)amino]-2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;2-bromo-7-isocyano-6-methylindolizin-5-amine;tert-butyl 3-[[2-bromo-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylindolizin-5-yl]-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-formyloxy-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;deuterio(fluoro)methane;hydroxide.

Molecular Properties

Compound Namesodium;5-[azetidin-3-yl(ethyl)amino]-2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;2-bromo-7-isocyano-6-methylindolizin-5-amine;tert-butyl 3-[[2-bromo-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylindolizin-5-yl]-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-formyloxy-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;deuterio(fluoro)methane;hydroxide
PubChem CID159422140
Molecular FormulaC137H172Br6ClFN26NaO19-
Molecular Weight3044.92 g/mol
Exact Mass3036.80
IUPAC Namesodium;5-[azetidin-3-yl(ethyl)amino]-2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;2-bromo-7-isocyano-6-methylindolizin-5-amine;tert-butyl 3-[[2-bromo-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylindolizin-5-yl]-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-formyloxy-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;deuterio(fluoro)methane;hydroxide
SMILESCC(C)(C)OC(=O)N1CC(=O)C1.CCN(c1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc2cc(Br)cn12)C1CN(C(=O)OC(C)(C)C)C1.CCN(c1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc2cc(Br)cn12)C1CNC1.CCN(c1c(C)c(OC=O)cc2cc(Br)cn12)C1CN(C(=O)OC(C)(C)C)C1.Cc1cc(C)c(C[N-]Cl)c(=O)[nH]1.[2H]CF.[C-]#[N+]c1cc2cc(Br)cn2c(CC2CN(C(=O)OC(C)(C)C)C2)c1C.[C-]#[N+]c1cc2cc(Br)cn2c(N(CC)C2CN(C(=O)OC(C)(C)C)C2)c1C.[C-]#[N+]c1cc2cc(Br)cn2c(N)c1C.[Na+].[OH-]
InChIInChI=1S/C28H36BrN5O4.C23H28BrN5O2.C20H25BrN4O2.C20H26BrN3O4.C19H22BrN3O2.C10H8BrN3.C8H10ClN2O.C8H13NO3.CH3F.Na.H2O/c1-8-33(21-14-32(15-21)27(37)38-28(5,6)7)26-18(4)22(11-20-10-19(29)13-34(20)26)24(35)30-12-23-16(2)9-17(3)31-25(23)36;1-5-28(18-9-25-10-18)23-15(4)19(8-17-7-16(24)12-29(17)23)21(30)26-11-20-13(2)6-14(3)27-22(20)31;1-7-24(16-11-23(12-16)19(26)27-20(3,4)5)18-13(2)17(22-6)9-15-8-14(21)10-25(15)18;1-6-23(16-10-22(11-16)19(26)28-20(3,4)5)18-13(2)17(27-12-25)8-15-7-14(21)9-24(15)18;1-12-16(21-5)8-15-7-14(20)11-23(15)17(12)6-13-9-22(10-13)18(24)25-19(2,3)4;1-6-9(13-2)4-8-3-7(11)5-14(8)10(6)12;1-5-3-6(2)11-8(12)7(5)4-10-9;1-8(2,3)12-7(11)9-4-6(10)5-9;1-2;;/h9-11,13,21H,8,12,14-15H2,1-7H3,(H,30,35)(H,31,36);6-8,12,18,25H,5,9-11H2,1-4H3,(H,26,30)(H,27,31);8-10,16H,7,11-12H2,1-5H3;7-9,12,16H,6,10-11H2,1-5H3;7-8,11,13H,6,9-10H2,1-4H3;3-5H,12H2,1H3;3H,4H2,1-2H3,(H,11,12);4-5H2,1-3H3;1H3;;1H2/q;;;;;;-1;;;+1;/p-1/i;;;;;;;;1D;;
InChIKeyLPWYECPLMNOTBL-CDXTWVRVSA-M
XLogP25.08
TPSA482.50 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds24
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003044.92
LogP ≤ 525.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze sodium;5-[azetidin-3-yl(ethyl)amino]-2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;2-bromo-7-isocyano-6-methylindolizin-5-amine;tert-butyl 3-[[2-bromo-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylindolizin-5-yl]-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-formyloxy-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;deuterio(fluoro)methane;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

sodium;2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxetan-3-yl)amino]-6-methylindolizine-7-carboxamide;2-bromo-N-ethyl-7-isocyano-6-methyl-N-(oxetan-3-yl)indolizin-5-amine;[2-bromo-5-[ethyl(oxetan-3-yl)amino]-6-methylindolizin-7-yl] formate;2-bromo-7-isocyano-6-methylindolizin-5-amine;2-bromo-7-isocyano-6-methyl-5-(oxetan-3-ylmethyl)indolizine;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;deuterio(fluoro)methane;oxetan-3-one;hydroxide
CID 157941444
sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;cyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-(cyclopenta-1,3-dien-1-ylmethylidene)butanedinitrile;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;7-isocyano-6-methylindolizin-5-amine;7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;oxan-4-one;hydroxide
CID 158381243
sodium;3-bromocyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-[(3-bromocyclopenta-1,3-dien-1-yl)methylidene]butanedinitrile;2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;2-bromo-7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-7-isocyano-6-methylindolizin-5-amine;2-bromo-7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[2-bromo-6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;oxan-4-one;hydroxide
CID 159920535
sodium;2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methylindolizine-7-carboxamide;2-bromo-N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)indolizin-5-amine;[2-bromo-5-[ethyl(oxan-4-yl)amino]-6-methylindolizin-7-yl] formate;2-bromo-7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;deuterio(fluoro)methane;hydroxide
CID 160546371
5-[(1-acetylpiperidin-4-yl)-ethylamino]-2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;[5-[(1-acetylpiperidin-4-yl)-ethylamino]-2-bromo-6-methylindolizin-7-yl] formate;[2-bromo-5-[ethyl(piperidin-4-yl)amino]-6-methylindolizin-7-yl] formate;tert-butyl 4-[(2-bromo-7-formyloxy-6-methylindolizin-5-yl)-ethylamino]piperidine-1-carboxylate;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide
CID 161412635
sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methylindolizine-7-carboxamide;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)indolizin-5-amine;[5-[ethyl(oxan-4-yl)amino]-6-methylindolizin-7-yl] formate;7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;hydroxide
CID 161556302
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

Frequently Asked Questions

What is the IUPAC name of sodium;5-[azetidin-3-yl(ethyl)amino]-2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;2-bromo-7-isocyano-6-methylindolizin-5-amine;tert-butyl 3-[[2-bromo-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylindolizin-5-yl]-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-formyloxy-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;deuterio(fluoro)methane;hydroxide?
The IUPAC name of sodium;5-[azetidin-3-yl(ethyl)amino]-2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;2-bromo-7-isocyano-6-methylindolizin-5-amine;tert-butyl 3-[[2-bromo-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylindolizin-5-yl]-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-formyloxy-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;deuterio(fluoro)methane;hydroxide (CID 159422140) is sodium;5-[azetidin-3-yl(ethyl)amino]-2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;2-bromo-7-isocyano-6-methylindolizin-5-amine;tert-butyl 3-[[2-bromo-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylindolizin-5-yl]-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-formyloxy-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;deuterio(fluoro)methane;hydroxide.
What is the SMILES notation for sodium;5-[azetidin-3-yl(ethyl)amino]-2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;2-bromo-7-isocyano-6-methylindolizin-5-amine;tert-butyl 3-[[2-bromo-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylindolizin-5-yl]-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-formyloxy-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;deuterio(fluoro)methane;hydroxide?
The canonical SMILES for sodium;5-[azetidin-3-yl(ethyl)amino]-2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;2-bromo-7-isocyano-6-methylindolizin-5-amine;tert-butyl 3-[[2-bromo-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylindolizin-5-yl]-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-formyloxy-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;deuterio(fluoro)methane;hydroxide is CC(C)(C)OC(=O)N1CC(=O)C1.CCN(c1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc2cc(Br)cn12)C1CN(C(=O)OC(C)(C)C)C1.CCN(c1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc2cc(Br)cn12)C1CNC1.CCN(c1c(C)c(OC=O)cc2cc(Br)cn12)C1CN(C(=O)OC(C)(C)C)C1.Cc1cc(C)c(C[N-]Cl)c(=O)[nH]1.[2H]CF.[C-]#[N+]c1cc2cc(Br)cn2c(CC2CN(C(=O)OC(C)(C)C)C2)c1C.[C-]#[N+]c1cc2cc(Br)cn2c(N(CC)C2CN(C(=O)OC(C)(C)C)C2)c1C.[C-]#[N+]c1cc2cc(Br)cn2c(N)c1C.[Na+].[OH-].
What is the InChIKey of sodium;5-[azetidin-3-yl(ethyl)amino]-2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;2-bromo-7-isocyano-6-methylindolizin-5-amine;tert-butyl 3-[[2-bromo-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylindolizin-5-yl]-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-formyloxy-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;deuterio(fluoro)methane;hydroxide?
The InChIKey is LPWYECPLMNOTBL-CDXTWVRVSA-M. The full InChI is InChI=1S/C28H36BrN5O4.C23H28BrN5O2.C20H25BrN4O2.C20H26BrN3O4.C19H22BrN3O2.C10H8BrN3.C8H10ClN2O.C8H13NO3.CH3F.Na.H2O/c1-8-33(21-14-32(15-21)27(37)38-28(5,6)7)26-18(4)22(11-20-10-19(29)13-34(20)26)24(35)30-12-23-16(2)9-17(3)31-25(23)36;1-5-28(18-9-25-10-18)23-15(4)19(8-17-7-16(24)12-29(17)23)21(30)26-11-20-13(2)6-14(3)27-22(20)31;1-7-24(16-11-23(12-16)19(26)27-20(3,4)5)18-13(2)17(22-6)9-15-8-14(21)10-25(15)18;1-6-23(16-10-22(11-16)19(26)28-20(3,4)5)18-13(2)17(27-12-25)8-15-7-14(21)9-24(15)18;1-12-16(21-5)8-15-7-14(20)11-23(15)17(12)6-13-9-22(10-13)18(24)25-19(2,3)4;1-6-9(13-2)4-8-3-7(11)5-14(8)10(6)12;1-5-3-6(2)11-8(12)7(5)4-10-9;1-8(2,3)12-7(11)9-4-6(10)5-9;1-2;;/h9-11,13,21H,8,12,14-15H2,1-7H3,(H,30,35)(H,31,36);6-8,12,18,25H,5,9-11H2,1-4H3,(H,26,30)(H,27,31);8-10,16H,7,11-12H2,1-5H3;7-9,12,16H,6,10-11H2,1-5H3;7-8,11,13H,6,9-10H2,1-4H3;3-5H,12H2,1H3;3H,4H2,1-2H3,(H,11,12);4-5H2,1-3H3;1H3;;1H2/q;;;;;;-1;;;+1;/p-1/i;;;;;;;;1D;;.
What are the key properties of sodium;5-[azetidin-3-yl(ethyl)amino]-2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;2-bromo-7-isocyano-6-methylindolizin-5-amine;tert-butyl 3-[[2-bromo-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylindolizin-5-yl]-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-formyloxy-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;deuterio(fluoro)methane;hydroxide?
sodium;5-[azetidin-3-yl(ethyl)amino]-2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;2-bromo-7-isocyano-6-methylindolizin-5-amine;tert-butyl 3-[[2-bromo-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylindolizin-5-yl]-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-formyloxy-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;deuterio(fluoro)methane;hydroxide has a molecular weight of 3044.92 g/mol, XLogP of 25.08, 24 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-[azetidin-3-yl(ethyl)amino]-2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;2-bromo-7-isocyano-6-methylindolizin-5-amine;tert-butyl 3-[[2-bromo-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylindolizin-5-yl]-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-formyloxy-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)-ethylamino]azetidine-1-carboxylate;tert-butyl 3-[(2-bromo-7-isocyano-6-methylindolizin-5-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;deuterio(fluoro)methane;hydroxide is sourced from PubChem (CID 159422140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).