Sodium;2-(bromomethyl)pyridine;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxamide;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;ethyl 6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylate;6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid;hydroxide
C92H103BrClN12NaO14 — CID 158750021
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACsodium;2-(bromomethyl)pyridine;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxamide;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;ethyl 6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylate;6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid;hydroxide
SMILESBrCc1ccccn1.CCOC(=O)c1cc2cccn2c(C(C)O)c1C.CCOC(=O)c1cc2cccn2c(C(C)OCc2ccccn2)c1C.Cc1c(C(=O)O)cc2cccn2c1C(C)OCc1ccccn1.Cc1cc(C)c(CNC(=O)c2cc3cccn3c(C(C)OCc3ccccn3)c2C)c(=O)[nH]1.Cc1cc(C)c(CNCl)c(=O)[nH]1.[Na+].[OH-]
InChIInChI=1S/C26H28N4O3.C20H22N2O3.C18H18N2O3.C14H17NO3.C8H11ClN2O.C6H6BrN.Na.H2O/c1-16-12-17(2)29-26(32)23(16)14-28-25(31)22-13-21-9-7-11-30(21)24(18(22)3)19(4)33-15-20-8-5-6-10-27-20;1-4-24-20(23)18-12-17-9-7-11-22(17)19(14(18)2)15(3)25-13-16-8-5-6-10-21-16;1-12-16(18(21)22)10-15-7-5-9-20(15)17(12)13(2)23-11-14-6-3-4-8-19-14;1-4-18-14(17)12-8-11-6-5-7-15(11)13(9(12)2)10(3)16;1-5-3-6(2)11-8(12)7(5)4-10-9;7-5-6-3-1-2-4-8-6;;/h5-13,19H,14-15H2,1-4H3,(H,28,31)(H,29,32);5-12,15H,4,13H2,1-3H3;3-10,13H,11H2,1-2H3,(H,21,22);5-8,10,16H,4H2,1-3H3;3,10H,4H2,1-2H3,(H,11,12);1-4H,5H2;;1H2/q;;;;;;+1;/p-1
InChIKeyINIXWOMFLZVDGA-UHFFFAOYSA-M
MW1739.25 g/mol
LogP14.39
Rot. Bonds24
About Sodium;2-(bromomethyl)pyridine;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxamide;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;ethyl 6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylate;6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid;hydroxide
Sodium;2-(bromomethyl)pyridine;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxamide;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;ethyl 6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylate;6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid;hydroxide (PubChem CID 158750021) has the molecular formula C92H103BrClN12NaO14 and a molecular weight of 1739.25 g/mol. Its IUPAC name is sodium;2-(bromomethyl)pyridine;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxamide;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;ethyl 6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylate;6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid;hydroxide.
Molecular Properties
| Compound Name | Sodium;2-(bromomethyl)pyridine;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxamide;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;ethyl 6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylate;6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid;hydroxide |
|---|---|
| PubChem CID | 158750021 |
| Molecular Formula | C92H103BrClN12NaO14 |
| Molecular Weight | 1739.25 g/mol |
| Exact Mass | 1736.65 |
| IUPAC Name | sodium;2-(bromomethyl)pyridine;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxamide;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;ethyl 6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylate;6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid;hydroxide |
| SMILES | BrCc1ccccn1.CCOC(=O)c1cc2cccn2c(C(C)O)c1C.CCOC(=O)c1cc2cccn2c(C(C)OCc2ccccn2)c1C.Cc1c(C(=O)O)cc2cccn2c1C(C)OCc1ccccn1.Cc1cc(C)c(CNC(=O)c2cc3cccn3c(C(C)OCc3ccccn3)c2C)c(=O)[nH]1.Cc1cc(C)c(CNCl)c(=O)[nH]1.[Na+].[OH-] |
| InChI | InChI=1S/C26H28N4O3.C20H22N2O3.C18H18N2O3.C14H17NO3.C8H11ClN2O.C6H6BrN.Na.H2O/c1-16-12-17(2)29-26(32)23(16)14-28-25(31)22-13-21-9-7-11-30(21)24(18(22)3)19(4)33-15-20-8-5-6-10-27-20;1-4-24-20(23)18-12-17-9-7-11-22(17)19(14(18)2)15(3)25-13-16-8-5-6-10-21-16;1-12-16(18(21)22)10-15-7-5-9-20(15)17(12)13(2)23-11-14-6-3-4-8-19-14;1-4-18-14(17)12-8-11-6-5-7-15(11)13(9(12)2)10(3)16;1-5-3-6(2)11-8(12)7(5)4-10-9;7-5-6-3-1-2-4-8-6;;/h5-13,19H,14-15H2,1-4H3,(H,28,31)(H,29,32);5-12,15H,4,13H2,1-3H3;3-10,13H,11H2,1-2H3,(H,21,22);5-8,10,16H,4H2,1-3H3;3,10H,4H2,1-2H3,(H,11,12);1-4H,5H2;;1H2/q;;;;;;+1;/p-1 |
| InChIKey | INIXWOMFLZVDGA-UHFFFAOYSA-M |
| XLogP | 14.39 |
| TPSA | 343.87 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 121 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1739.25 |
| LogP ≤ 5 | 14.39 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 22 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Sodium;2-(bromomethyl)pyridine;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxamide;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;ethyl 6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylate;6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid;hydroxide?
The IUPAC name of Sodium;2-(bromomethyl)pyridine;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxamide;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;ethyl 6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylate;6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid;hydroxide (CID 158750021) is sodium;2-(bromomethyl)pyridine;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxamide;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;ethyl 6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylate;6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid;hydroxide.
What is the SMILES notation for Sodium;2-(bromomethyl)pyridine;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxamide;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;ethyl 6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylate;6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid;hydroxide?
The canonical SMILES for Sodium;2-(bromomethyl)pyridine;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxamide;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;ethyl 6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylate;6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid;hydroxide is BrCc1ccccn1.CCOC(=O)c1cc2cccn2c(C(C)O)c1C.CCOC(=O)c1cc2cccn2c(C(C)OCc2ccccn2)c1C.Cc1c(C(=O)O)cc2cccn2c1C(C)OCc1ccccn1.Cc1cc(C)c(CNC(=O)c2cc3cccn3c(C(C)OCc3ccccn3)c2C)c(=O)[nH]1.Cc1cc(C)c(CNCl)c(=O)[nH]1.[Na+].[OH-].
What is the InChIKey of Sodium;2-(bromomethyl)pyridine;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxamide;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;ethyl 6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylate;6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid;hydroxide?
The InChIKey is INIXWOMFLZVDGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H28N4O3.C20H22N2O3.C18H18N2O3.C14H17NO3.C8H11ClN2O.C6H6BrN.Na.H2O/c1-16-12-17(2)29-26(32)23(16)14-28-25(31)22-13-21-9-7-11-30(21)24(18(22)3)19(4)33-15-20-8-5-6-10-27-20;1-4-24-20(23)18-12-17-9-7-11-22(17)19(14(18)2)15(3)25-13-16-8-5-6-10-21-16;1-12-16(18(21)22)10-15-7-5-9-20(15)17(12)13(2)23-11-14-6-3-4-8-19-14;1-4-18-14(17)12-8-11-6-5-7-15(11)13(9(12)2)10(3)16;1-5-3-6(2)11-8(12)7(5)4-10-9;7-5-6-3-1-2-4-8-6;;/h5-13,19H,14-15H2,1-4H3,(H,28,31)(H,29,32);5-12,15H,4,13H2,1-3H3;3-10,13H,11H2,1-2H3,(H,21,22);5-8,10,16H,4H2,1-3H3;3,10H,4H2,1-2H3,(H,11,12);1-4H,5H2;;1H2/q;;;;;;+1;/p-1.
What are the key properties of Sodium;2-(bromomethyl)pyridine;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxamide;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;ethyl 6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylate;6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid;hydroxide?
Sodium;2-(bromomethyl)pyridine;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxamide;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;ethyl 6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylate;6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid;hydroxide has a molecular weight of 1739.25 g/mol, XLogP of 14.39, 24 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium;2-(bromomethyl)pyridine;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxamide;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;ethyl 6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylate;6-methyl-5-[1-(pyridin-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid;hydroxide is sourced from PubChem (CID 158750021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158750021 — identifiers, structure, computed properties (public domain)
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