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

C86H113BBrClF3N14NaO11 — CID 160605133

IUPACsodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylic acid;(6-methyl-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 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylate;hydroxide
SMILESCCN1CCN(C(C)c2c(C)c(C(=O)O)cc3c(-c4ccc(C)nc4)ccn23)CC1.CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccc(C)nc4)ccn23)CC1.COc1cc(C)[nH]c(=O)c1CNCl.Cc1c(C(=O)OC(C)C)cc2c(Br)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1.Cc1ccc(B(O)O)cn1.[Na+].[OH-]
InChIInChI=1S/C27H36N4O2.C24H30N4O2.C21H27BrF3N3O2.C8H11ClN2O2.C6H8BNO2.Na.H2O/c1-7-29-12-14-30(15-13-29)21(6)26-20(5)24(27(32)33-18(2)3)16-25-23(10-11-31(25)26)22-9-8-19(4)28-17-22;1-5-26-10-12-27(13-11-26)18(4)23-17(3)21(24(29)30)14-22-20(8-9-28(22)23)19-7-6-16(2)25-15-19;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;1-5-2-3-6(4-8-5)7(9)10;;/h8-11,16-18,21H,7,12-15H2,1-6H3;6-9,14-15,18H,5,10-13H2,1-4H3,(H,29,30);5-6,11,13,15H,7-10,12H2,1-4H3;3,10H,4H2,1-2H3,(H,11,12);2-4,9-10H,1H3;;1H2/q;;;;;+1;/p-1
InChIKeyRETSVSJYMYYSBI-UHFFFAOYSA-M
MW1725.09 g/mol
LogP10.55
Rot. Bonds20

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

sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylic acid;(6-methyl-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 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylate;hydroxide (PubChem CID 160605133) has the molecular formula C86H113BBrClF3N14NaO11 and a molecular weight of 1725.09 g/mol. Its IUPAC name is sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylic acid;(6-methyl-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 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylate;hydroxide.

Molecular Properties

Compound Namesodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylic acid;(6-methyl-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 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylate;hydroxide
PubChem CID160605133
Molecular FormulaC86H113BBrClF3N14NaO11
Molecular Weight1725.09 g/mol
Exact Mass1722.75
IUPAC Namesodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylic acid;(6-methyl-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 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylate;hydroxide
SMILESCCN1CCN(C(C)c2c(C)c(C(=O)O)cc3c(-c4ccc(C)nc4)ccn23)CC1.CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccc(C)nc4)ccn23)CC1.COc1cc(C)[nH]c(=O)c1CNCl.Cc1c(C(=O)OC(C)C)cc2c(Br)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1.Cc1ccc(B(O)O)cn1.[Na+].[OH-]
InChIInChI=1S/C27H36N4O2.C24H30N4O2.C21H27BrF3N3O2.C8H11ClN2O2.C6H8BNO2.Na.H2O/c1-7-29-12-14-30(15-13-29)21(6)26-20(5)24(27(32)33-18(2)3)16-25-23(10-11-31(25)26)22-9-8-19(4)28-17-22;1-5-26-10-12-27(13-11-26)18(4)23-17(3)21(24(29)30)14-22-20(8-9-28(22)23)19-7-6-16(2)25-15-19;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;1-5-2-3-6(4-8-5)7(9)10;;/h8-11,16-18,21H,7,12-15H2,1-6H3;6-9,14-15,18H,5,10-13H2,1-4H3,(H,29,30);5-6,11,13,15H,7-10,12H2,1-4H3;3,10H,4H2,1-2H3,(H,11,12);2-4,9-10H,1H3;;1H2/q;;;;;+1;/p-1
InChIKeyRETSVSJYMYYSBI-UHFFFAOYSA-M
XLogP10.55
TPSA285.82 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001725.09
LogP ≤ 510.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylic acid;(6-methyl-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 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylic acid;(6-methyl-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 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylate;hydroxide?
The IUPAC name of sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylic acid;(6-methyl-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 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylate;hydroxide (CID 160605133) is sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylic acid;(6-methyl-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 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylate;hydroxide.
What is the SMILES notation for sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylic acid;(6-methyl-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 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylate;hydroxide?
The canonical SMILES for sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylic acid;(6-methyl-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 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylate;hydroxide is CCN1CCN(C(C)c2c(C)c(C(=O)O)cc3c(-c4ccc(C)nc4)ccn23)CC1.CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccc(C)nc4)ccn23)CC1.COc1cc(C)[nH]c(=O)c1CNCl.Cc1c(C(=O)OC(C)C)cc2c(Br)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1.Cc1ccc(B(O)O)cn1.[Na+].[OH-].
What is the InChIKey of sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylic acid;(6-methyl-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 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylate;hydroxide?
The InChIKey is RETSVSJYMYYSBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H36N4O2.C24H30N4O2.C21H27BrF3N3O2.C8H11ClN2O2.C6H8BNO2.Na.H2O/c1-7-29-12-14-30(15-13-29)21(6)26-20(5)24(27(32)33-18(2)3)16-25-23(10-11-31(25)26)22-9-8-19(4)28-17-22;1-5-26-10-12-27(13-11-26)18(4)23-17(3)21(24(29)30)14-22-20(8-9-28(22)23)19-7-6-16(2)25-15-19;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;1-5-2-3-6(4-8-5)7(9)10;;/h8-11,16-18,21H,7,12-15H2,1-6H3;6-9,14-15,18H,5,10-13H2,1-4H3,(H,29,30);5-6,11,13,15H,7-10,12H2,1-4H3;3,10H,4H2,1-2H3,(H,11,12);2-4,9-10H,1H3;;1H2/q;;;;;+1;/p-1.
What are the key properties of sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylic acid;(6-methyl-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 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylate;hydroxide?
sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylic acid;(6-methyl-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 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylate;hydroxide has a molecular weight of 1725.09 g/mol, XLogP of 10.55, 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;5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylic acid;(6-methyl-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 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3-pyridinyl)indolizine-7-carboxylate;hydroxide is sourced from PubChem (CID 160605133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).