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

C89H122BBrClF3N17NaO11 — CID 162223271

About sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;[2-(dimethylamino)-4-pyridinyl]boronic acid;1-[2-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-4-pyridinyl]boronic acid;1-[2-(dimethylamino)-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-(dimethylamino)-4-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;hydroxide (PubChem CID 162223271) has the molecular formula C89H122BBrClF3N17NaO11 and a molecular weight of 1812.22 g/mol. Its IUPAC name is sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;[2-(dimethylamino)-4-pyridinyl]boronic acid;1-[2-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-4-pyridinyl]boronic acid;1-[2-(dimethylamino)-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-(dimethylamino)-4-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;hydroxide
• PubChem CID: 162223271
• Molecular Formula: C89H122BBrClF3N17NaO11
• Molecular Weight: 1812.22 g/mol
• Exact Mass: 1809.83
• IUPAC Name: sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;[2-(dimethylamino)-4-pyridinyl]boronic acid;1-[2-(dimethylamino)-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-(dimethylamino)-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(-c4ccnc(N(C)C)c4)ccn23)CC1.CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccnc(N(C)C)c4)ccn23)CC1.CN(C)c1cc(B(O)O)ccn1.COc1cc(C)[nH]c(=O)c1CNCl.Cc1c(C(=O)OC(C)C)cc2c(Br)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1.[Na+].[OH-]
• InChI: InChI=1S/C28H39N5O2.C25H33N5O2.C21H27BrF3N3O2.C8H11ClN2O2.C7H11BN2O2.Na.H2O/c1-8-31-13-15-32(16-14-31)21(5)27-20(4)24(28(34)35-19(2)3)18-25-23(10-12-33(25)27)22-9-11-29-26(17-22)30(6)7;1-6-28-11-13-29(14-12-28)18(3)24-17(2)21(25(31)32)16-22-20(8-10-30(22)24)19-7-9-26-23(15-19)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;1-10(2)7-5-6(8(11)12)3-4-9-7;;/h9-12,17-19,21H,8,13-16H2,1-7H3;7-10,15-16,18H,6,11-14H2,1-5H3,(H,31,32);5-6,11,13,15H,7-10,12H2,1-4H3;3,10H,4H2,1-2H3,(H,11,12);3-5,11-12H,1-2H3;;1H2/q;;;;;+1;/p-1
• InChIKey: ZUKNDXJETVPTAJ-UHFFFAOYSA-M
• XLogP: 9.82
• TPSA: 295.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1812.22
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

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-(dimethylamino)-4-pyridinyl]boronic acid;1-[2-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-4-pyridinyl]boronic acid;1-[2-(dimethylamino)-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-(dimethylamino)-4-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;hydroxide (CID 162223271) is sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;[2-(dimethylamino)-4-pyridinyl]boronic acid;1-[2-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-4-pyridinyl]boronic acid;1-[2-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-4-pyridinyl]boronic acid;1-[2-(dimethylamino)-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-(dimethylamino)-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(-c4ccnc(N(C)C)c4)ccn23)CC1.CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccnc(N(C)C)c4)ccn23)CC1.CN(C)c1cc(B(O)O)ccn1.COc1cc(C)[nH]c(=O)c1CNCl.Cc1c(C(=O)OC(C)C)cc2c(Br)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1.[Na+].[OH-].

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

The InChIKey is ZUKNDXJETVPTAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H39N5O2.C25H33N5O2.C21H27BrF3N3O2.C8H11ClN2O2.C7H11BN2O2.Na.H2O/c1-8-31-13-15-32(16-14-31)21(5)27-20(4)24(28(34)35-19(2)3)18-25-23(10-12-33(25)27)22-9-11-29-26(17-22)30(6)7;1-6-28-11-13-29(14-12-28)18(3)24-17(2)21(25(31)32)16-22-20(8-10-30(22)24)19-7-9-26-23(15-19)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;1-10(2)7-5-6(8(11)12)3-4-9-7;;/h9-12,17-19,21H,8,13-16H2,1-7H3;7-10,15-16,18H,6,11-14H2,1-5H3,(H,31,32);5-6,11,13,15H,7-10,12H2,1-4H3;3,10H,4H2,1-2H3,(H,11,12);3-5,11-12H,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-(dimethylamino)-4-pyridinyl]boronic acid;1-[2-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-4-pyridinyl]boronic acid;1-[2-(dimethylamino)-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-(dimethylamino)-4-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;hydroxide has a molecular weight of 1812.22 g/mol, XLogP of 9.82, 23 rotatable bonds, 5 hydrogen bond donors, and 26 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-(dimethylamino)-4-pyridinyl]boronic acid;1-[2-(dimethylamino)-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-(dimethylamino)-4-pyridinyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;hydroxide is sourced from PubChem (CID 162223271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).