sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;(2,6-dimethyl-4-pyridinyl)boronic acid;1-(2,6-dimethyl-4-pyridinyl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylic 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-(2,6-dimethyl-4-pyridinyl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;hydroxide

C89H119BBrClF3N14NaO11 — CID 162214627

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

sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;(2,6-dimethyl-4-pyridinyl)boronic acid;1-(2,6-dimethyl-4-pyridinyl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylic 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-(2,6-dimethyl-4-pyridinyl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;hydroxide (PubChem CID 162214627) has the molecular formula C89H119BBrClF3N14NaO11 and a molecular weight of 1767.17 g/mol. Its IUPAC name is sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;(2,6-dimethyl-4-pyridinyl)boronic acid;1-(2,6-dimethyl-4-pyridinyl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylic 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-(2,6-dimethyl-4-pyridinyl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;hydroxide.

Molecular Properties

• Compound Name: sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;(2,6-dimethyl-4-pyridinyl)boronic acid;1-(2,6-dimethyl-4-pyridinyl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylic 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-(2,6-dimethyl-4-pyridinyl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;hydroxide
• PubChem CID: 162214627
• Molecular Formula: C89H119BBrClF3N14NaO11
• Molecular Weight: 1767.17 g/mol
• Exact Mass: 1764.80
• IUPAC Name: sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;(2,6-dimethyl-4-pyridinyl)boronic acid;1-(2,6-dimethyl-4-pyridinyl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylic 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-(2,6-dimethyl-4-pyridinyl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;hydroxide
• SMILES: CCN1CCN(C(C)c2c(C)c(C(=O)O)cc3c(-c4cc(C)nc(C)c4)ccn23)CC1.CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4cc(C)nc(C)c4)ccn23)CC1.COc1cc(C)[nH]c(=O)c1CNCl.Cc1c(C(=O)OC(C)C)cc2c(Br)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1.Cc1cc(B(O)O)cc(C)n1.[Na+].[OH-]
• InChI: InChI=1S/C28H38N4O2.C25H32N4O2.C21H27BrF3N3O2.C8H11ClN2O2.C7H10BNO2.Na.H2O/c1-8-30-11-13-31(14-12-30)22(7)27-21(6)25(28(33)34-18(2)3)17-26-24(9-10-32(26)27)23-15-19(4)29-20(5)16-23;1-6-27-9-11-28(12-10-27)19(5)24-18(4)22(25(30)31)15-23-21(7-8-29(23)24)20-13-16(2)26-17(3)14-20;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;1-5-3-7(8(10)11)4-6(2)9-5;;/h9-10,15-18,22H,8,11-14H2,1-7H3;7-8,13-15,19H,6,9-12H2,1-5H3,(H,30,31);5-6,11,13,15H,7-10,12H2,1-4H3;3,10H,4H2,1-2H3,(H,11,12);3-4,10-11H,1-2H3;;1H2/q;;;;;+1;/p-1
• InChIKey: ZTHJQQJXYLFIDF-UHFFFAOYSA-M
• XLogP: 11.47
• TPSA: 285.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1767.17
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'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;(2,6-dimethyl-4-pyridinyl)boronic acid;1-(2,6-dimethyl-4-pyridinyl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylic 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-(2,6-dimethyl-4-pyridinyl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;hydroxide?

The IUPAC name of sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;(2,6-dimethyl-4-pyridinyl)boronic acid;1-(2,6-dimethyl-4-pyridinyl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylic 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-(2,6-dimethyl-4-pyridinyl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;hydroxide (CID 162214627) is sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;(2,6-dimethyl-4-pyridinyl)boronic acid;1-(2,6-dimethyl-4-pyridinyl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylic 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-(2,6-dimethyl-4-pyridinyl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;hydroxide.

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

The canonical SMILES for sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;(2,6-dimethyl-4-pyridinyl)boronic acid;1-(2,6-dimethyl-4-pyridinyl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylic 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-(2,6-dimethyl-4-pyridinyl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;hydroxide is CCN1CCN(C(C)c2c(C)c(C(=O)O)cc3c(-c4cc(C)nc(C)c4)ccn23)CC1.CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4cc(C)nc(C)c4)ccn23)CC1.COc1cc(C)[nH]c(=O)c1CNCl.Cc1c(C(=O)OC(C)C)cc2c(Br)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1.Cc1cc(B(O)O)cc(C)n1.[Na+].[OH-].

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

The InChIKey is ZTHJQQJXYLFIDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H38N4O2.C25H32N4O2.C21H27BrF3N3O2.C8H11ClN2O2.C7H10BNO2.Na.H2O/c1-8-30-11-13-31(14-12-30)22(7)27-21(6)25(28(33)34-18(2)3)17-26-24(9-10-32(26)27)23-15-19(4)29-20(5)16-23;1-6-27-9-11-28(12-10-27)19(5)24-18(4)22(25(30)31)15-23-21(7-8-29(23)24)20-13-16(2)26-17(3)14-20;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;1-5-3-7(8(10)11)4-6(2)9-5;;/h9-10,15-18,22H,8,11-14H2,1-7H3;7-8,13-15,19H,6,9-12H2,1-5H3,(H,30,31);5-6,11,13,15H,7-10,12H2,1-4H3;3,10H,4H2,1-2H3,(H,11,12);3-4,10-11H,1-2H3;;1H2/q;;;;;+1;/p-1.

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

sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;(2,6-dimethyl-4-pyridinyl)boronic acid;1-(2,6-dimethyl-4-pyridinyl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylic 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-(2,6-dimethyl-4-pyridinyl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;hydroxide has a molecular weight of 1767.17 g/mol, XLogP of 11.47, 20 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;(2,6-dimethyl-4-pyridinyl)boronic acid;1-(2,6-dimethyl-4-pyridinyl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylic 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-(2,6-dimethyl-4-pyridinyl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;hydroxide is sourced from PubChem (CID 162214627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).