sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylic acid;(2-fluoro-3-pyridinyl)boronic acid;propan-2-yl 1-bromo-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate;propan-2-yl 1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-1-(2-fluoro-3-pyridinyl)-6-methylindolizine-7-carboxylate;hydroxide

C113H149BBrClF5N20NaO13 — CID 159094976

About sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylic acid;(2-fluoro-3-pyridinyl)boronic acid;propan-2-yl 1-bromo-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate;propan-2-yl 1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-1-(2-fluoro-3-pyridinyl)-6-methylindolizine-7-carboxylate;hydroxide

sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylic acid;(2-fluoro-3-pyridinyl)boronic acid;propan-2-yl 1-bromo-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate;propan-2-yl 1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-1-(2-fluoro-3-pyridinyl)-6-methylindolizine-7-carboxylate;hydroxide (PubChem CID 159094976) has the molecular formula C113H149BBrClF5N20NaO13 and a molecular weight of 2239.71 g/mol. Its IUPAC name is sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylic acid;(2-fluoro-3-pyridinyl)boronic acid;propan-2-yl 1-bromo-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate;propan-2-yl 1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-1-(2-fluoro-3-pyridinyl)-6-methylindolizine-7-carboxylate;hydroxide.

Molecular Properties

• Compound Name: sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylic acid;(2-fluoro-3-pyridinyl)boronic acid;propan-2-yl 1-bromo-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate;propan-2-yl 1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-1-(2-fluoro-3-pyridinyl)-6-methylindolizine-7-carboxylate;hydroxide
• PubChem CID: 159094976
• Molecular Formula: C113H149BBrClF5N20NaO13
• Molecular Weight: 2239.71 g/mol
• Exact Mass: 2237.04
• IUPAC Name: sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylic acid;(2-fluoro-3-pyridinyl)boronic acid;propan-2-yl 1-bromo-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate;propan-2-yl 1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-1-(2-fluoro-3-pyridinyl)-6-methylindolizine-7-carboxylate;hydroxide
• SMILES: CCN1CCN(C(C)c2c(C)c(C(=O)O)cc3c(-c4cccnc4N(C)C)ccn23)CC1.CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4cccnc4F)ccn23)CC1.CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4cccnc4N(C)C)ccn23)CC1.COc1cc(C)[nH]c(=O)c1CNCl.Cc1c(C(=O)OC(C)C)cc2c(Br)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1.OB(O)c1cccnc1F.[Na+].[OH-]
• InChI: InChI=1S/C28H39N5O2.C26H33FN4O2.C25H33N5O2.C21H27BrF3N3O2.C8H11ClN2O2.C5H5BFNO2.Na.H2O/c1-8-31-14-16-32(17-15-31)21(5)26-20(4)24(28(34)35-19(2)3)18-25-22(11-13-33(25)26)23-10-9-12-29-27(23)30(6)7;1-6-29-12-14-30(15-13-29)19(5)24-18(4)22(26(32)33-17(2)3)16-23-20(9-11-31(23)24)21-8-7-10-28-25(21)27;1-6-28-12-14-29(15-13-28)18(3)23-17(2)21(25(31)32)16-22-19(9-11-30(22)23)20-8-7-10-26-24(20)27(4)5;1-13(2)30-20(29)16-11-18-17(22)5-6-28(18)19(14(16)3)15(4)27-9-7-26(8-10-27)12-21(23,24)25;1-5-3-7(13-2)6(4-10-9)8(12)11-5;7-5-4(6(9)10)2-1-3-8-5;;/h9-13,18-19,21H,8,14-17H2,1-7H3;7-11,16-17,19H,6,12-15H2,1-5H3;7-11,16,18H,6,12-15H2,1-5H3,(H,31,32);5-6,11,13,15H,7-10,12H2,1-4H3;3,10H,4H2,1-2H3,(H,11,12);1-3,9-10H;;1H2/q;;;;;;+1;/p-1
• InChIKey: KCNZYFXSVDPTBY-UHFFFAOYSA-M
• XLogP: 14.60
• TPSA: 342.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2239.71
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylic acid;(2-fluoro-3-pyridinyl)boronic acid;propan-2-yl 1-bromo-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate;propan-2-yl 1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-1-(2-fluoro-3-pyridinyl)-6-methylindolizine-7-carboxylate;hydroxide?

The IUPAC name of sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylic acid;(2-fluoro-3-pyridinyl)boronic acid;propan-2-yl 1-bromo-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate;propan-2-yl 1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-1-(2-fluoro-3-pyridinyl)-6-methylindolizine-7-carboxylate;hydroxide (CID 159094976) is sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylic acid;(2-fluoro-3-pyridinyl)boronic acid;propan-2-yl 1-bromo-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate;propan-2-yl 1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-1-(2-fluoro-3-pyridinyl)-6-methylindolizine-7-carboxylate;hydroxide.

What is the SMILES notation for sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylic acid;(2-fluoro-3-pyridinyl)boronic acid;propan-2-yl 1-bromo-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate;propan-2-yl 1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-1-(2-fluoro-3-pyridinyl)-6-methylindolizine-7-carboxylate;hydroxide?

The canonical SMILES for sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylic acid;(2-fluoro-3-pyridinyl)boronic acid;propan-2-yl 1-bromo-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate;propan-2-yl 1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-1-(2-fluoro-3-pyridinyl)-6-methylindolizine-7-carboxylate;hydroxide is CCN1CCN(C(C)c2c(C)c(C(=O)O)cc3c(-c4cccnc4N(C)C)ccn23)CC1.CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4cccnc4F)ccn23)CC1.CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4cccnc4N(C)C)ccn23)CC1.COc1cc(C)[nH]c(=O)c1CNCl.Cc1c(C(=O)OC(C)C)cc2c(Br)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1.OB(O)c1cccnc1F.[Na+].[OH-].

What is the InChIKey of sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylic acid;(2-fluoro-3-pyridinyl)boronic acid;propan-2-yl 1-bromo-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate;propan-2-yl 1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-1-(2-fluoro-3-pyridinyl)-6-methylindolizine-7-carboxylate;hydroxide?

The InChIKey is KCNZYFXSVDPTBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H39N5O2.C26H33FN4O2.C25H33N5O2.C21H27BrF3N3O2.C8H11ClN2O2.C5H5BFNO2.Na.H2O/c1-8-31-14-16-32(17-15-31)21(5)26-20(4)24(28(34)35-19(2)3)18-25-22(11-13-33(25)26)23-10-9-12-29-27(23)30(6)7;1-6-29-12-14-30(15-13-29)19(5)24-18(4)22(26(32)33-17(2)3)16-23-20(9-11-31(23)24)21-8-7-10-28-25(21)27;1-6-28-12-14-29(15-13-28)18(3)23-17(2)21(25(31)32)16-22-19(9-11-30(22)23)20-8-7-10-26-24(20)27(4)5;1-13(2)30-20(29)16-11-18-17(22)5-6-28(18)19(14(16)3)15(4)27-9-7-26(8-10-27)12-21(23,24)25;1-5-3-7(13-2)6(4-10-9)8(12)11-5;7-5-4(6(9)10)2-1-3-8-5;;/h9-13,18-19,21H,8,14-17H2,1-7H3;7-11,16-17,19H,6,12-15H2,1-5H3;7-11,16,18H,6,12-15H2,1-5H3,(H,31,32);5-6,11,13,15H,7-10,12H2,1-4H3;3,10H,4H2,1-2H3,(H,11,12);1-3,9-10H;;1H2/q;;;;;;+1;/p-1.

What are the key properties of sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylic acid;(2-fluoro-3-pyridinyl)boronic acid;propan-2-yl 1-bromo-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate;propan-2-yl 1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-1-(2-fluoro-3-pyridinyl)-6-methylindolizine-7-carboxylate;hydroxide?

sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylic acid;(2-fluoro-3-pyridinyl)boronic acid;propan-2-yl 1-bromo-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate;propan-2-yl 1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-1-(2-fluoro-3-pyridinyl)-6-methylindolizine-7-carboxylate;hydroxide has a molecular weight of 2239.71 g/mol, XLogP of 14.60, 28 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylic acid;(2-fluoro-3-pyridinyl)boronic acid;propan-2-yl 1-bromo-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate;propan-2-yl 1-[2-(dimethylamino)-3-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-1-(2-fluoro-3-pyridinyl)-6-methylindolizine-7-carboxylate;hydroxide is sourced from PubChem (CID 159094976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).