Lithium;amino(hydroxy)azanide;tert-butyl prop-2-enoate;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylate;methane;6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylic acid
C68H92BrLiN10O17 — CID 159002619
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAClithium;amino(hydroxy)azanide;tert-butyl prop-2-enoate;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylate;methane;6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylic acid
SMILESC.C.C=CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)CCc1ccc2ncc(C(=O)O)n2c1.CCOC(=O)c1cnc2ccc(/C=C/C(=O)OC(C)(C)C)cn12.CCOC(=O)c1cnc2ccc(Br)cn12.CCOC(=O)c1cnc2ccc(CCC(=O)OC(C)(C)C)cn12.N[N-]O.[Li+]
InChIInChI=1S/C17H22N2O4.C17H20N2O4.C15H18N2O4.C10H9BrN2O2.C7H12O2.2CH4.Li.H3N2O/c2*1-5-22-16(21)13-10-18-14-8-6-12(11-19(13)14)7-9-15(20)23-17(2,3)4;1-15(2,3)21-13(18)7-5-10-4-6-12-16-8-11(14(19)20)17(12)9-10;1-2-15-10(14)8-5-12-9-4-3-7(11)6-13(8)9;1-5-6(8)9-7(2,3)4;;;;1-2-3/h6,8,10-11H,5,7,9H2,1-4H3;6-11H,5H2,1-4H3;4,6,8-9H,5,7H2,1-3H3,(H,19,20);3-6H,2H2,1H3;5H,1H2,2-4H3;2*1H4;;3H,1H2/q;;;;;;;+1;-1/b;9-7+;;;;;;;
InChIKeyJRNFYJCWIOISFZ-DPSAVAEBSA-N
MW1408.38 g/mol
LogP9.64
Rot. Bonds16
About Lithium;amino(hydroxy)azanide;tert-butyl prop-2-enoate;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylate;methane;6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylic acid
Lithium;amino(hydroxy)azanide;tert-butyl prop-2-enoate;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylate;methane;6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylic acid (PubChem CID 159002619) has the molecular formula C68H92BrLiN10O17 and a molecular weight of 1408.38 g/mol. Its IUPAC name is lithium;amino(hydroxy)azanide;tert-butyl prop-2-enoate;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylate;methane;6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylic acid.
Molecular Properties
| Compound Name | Lithium;amino(hydroxy)azanide;tert-butyl prop-2-enoate;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylate;methane;6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylic acid |
|---|---|
| PubChem CID | 159002619 |
| Molecular Formula | C68H92BrLiN10O17 |
| Molecular Weight | 1408.38 g/mol |
| Exact Mass | 1406.60 |
| IUPAC Name | lithium;amino(hydroxy)azanide;tert-butyl prop-2-enoate;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylate;methane;6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylic acid |
| SMILES | C.C.C=CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)CCc1ccc2ncc(C(=O)O)n2c1.CCOC(=O)c1cnc2ccc(/C=C/C(=O)OC(C)(C)C)cn12.CCOC(=O)c1cnc2ccc(Br)cn12.CCOC(=O)c1cnc2ccc(CCC(=O)OC(C)(C)C)cn12.N[N-]O.[Li+] |
| InChI | InChI=1S/C17H22N2O4.C17H20N2O4.C15H18N2O4.C10H9BrN2O2.C7H12O2.2CH4.Li.H3N2O/c2*1-5-22-16(21)13-10-18-14-8-6-12(11-19(13)14)7-9-15(20)23-17(2,3)4;1-15(2,3)21-13(18)7-5-10-4-6-12-16-8-11(14(19)20)17(12)9-10;1-2-15-10(14)8-5-12-9-4-3-7(11)6-13(8)9;1-5-6(8)9-7(2,3)4;;;;1-2-3/h6,8,10-11H,5,7,9H2,1-4H3;6-11H,5H2,1-4H3;4,6,8-9H,5,7H2,1-3H3,(H,19,20);3-6H,2H2,1H3;5H,1H2,2-4H3;2*1H4;;3H,1H2/q;;;;;;;+1;-1/b;9-7+;;;;;;; |
| InChIKey | JRNFYJCWIOISFZ-DPSAVAEBSA-N |
| XLogP | 9.64 |
| TPSA | 350.95 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 97 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1408.38 |
| LogP ≤ 5 | 9.64 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 25 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Lithium;amino(hydroxy)azanide;tert-butyl prop-2-enoate;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylate;methane;6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylic acid?
The IUPAC name of Lithium;amino(hydroxy)azanide;tert-butyl prop-2-enoate;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylate;methane;6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylic acid (CID 159002619) is lithium;amino(hydroxy)azanide;tert-butyl prop-2-enoate;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylate;methane;6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for Lithium;amino(hydroxy)azanide;tert-butyl prop-2-enoate;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylate;methane;6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for Lithium;amino(hydroxy)azanide;tert-butyl prop-2-enoate;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylate;methane;6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylic acid is C.C.C=CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)CCc1ccc2ncc(C(=O)O)n2c1.CCOC(=O)c1cnc2ccc(/C=C/C(=O)OC(C)(C)C)cn12.CCOC(=O)c1cnc2ccc(Br)cn12.CCOC(=O)c1cnc2ccc(CCC(=O)OC(C)(C)C)cn12.N[N-]O.[Li+].
What is the InChIKey of Lithium;amino(hydroxy)azanide;tert-butyl prop-2-enoate;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylate;methane;6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylic acid?
The InChIKey is JRNFYJCWIOISFZ-DPSAVAEBSA-N. The full InChI is InChI=1S/C17H22N2O4.C17H20N2O4.C15H18N2O4.C10H9BrN2O2.C7H12O2.2CH4.Li.H3N2O/c2*1-5-22-16(21)13-10-18-14-8-6-12(11-19(13)14)7-9-15(20)23-17(2,3)4;1-15(2,3)21-13(18)7-5-10-4-6-12-16-8-11(14(19)20)17(12)9-10;1-2-15-10(14)8-5-12-9-4-3-7(11)6-13(8)9;1-5-6(8)9-7(2,3)4;;;;1-2-3/h6,8,10-11H,5,7,9H2,1-4H3;6-11H,5H2,1-4H3;4,6,8-9H,5,7H2,1-3H3,(H,19,20);3-6H,2H2,1H3;5H,1H2,2-4H3;2*1H4;;3H,1H2/q;;;;;;;+1;-1/b;9-7+;;;;;;;.
What are the key properties of Lithium;amino(hydroxy)azanide;tert-butyl prop-2-enoate;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylate;methane;6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylic acid?
Lithium;amino(hydroxy)azanide;tert-butyl prop-2-enoate;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylate;methane;6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylic acid has a molecular weight of 1408.38 g/mol, XLogP of 9.64, 16 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for Lithium;amino(hydroxy)azanide;tert-butyl prop-2-enoate;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylate;methane;6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 159002619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159002619 — identifiers, structure, computed properties (public domain)
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