lithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid

C54H60BrLiN10O13 — CID 157303142

IUPAClithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid
SMILESC=CC(C)=O.CC(=O)CCc1ccc2ncc(C(=O)O)n2c1.CCOC(=O)c1cnc2ccc(/C=C/C(C)=O)cn12.CCOC(=O)c1cnc2ccc(Br)cn12.CCOC(=O)c1cnc2ccc(CCC(C)=O)cn12.N[N-]O.[Li+]
InChIInChI=1S/C14H16N2O3.C14H14N2O3.C12H12N2O3.C10H9BrN2O2.C4H6O.Li.H3N2O/c2*1-3-19-14(18)12-8-15-13-7-6-11(9-16(12)13)5-4-10(2)17;1-8(15)2-3-9-4-5-11-13-6-10(12(16)17)14(11)7-9;1-2-15-10(14)8-5-12-9-4-3-7(11)6-13(8)9;1-3-4(2)5;;1-2-3/h6-9H,3-5H2,1-2H3;4-9H,3H2,1-2H3;4-7H,2-3H2,1H3,(H,16,17);3-6H,2H2,1H3;3H,1H2,2H3;;3H,1H2/q;;;;;+1;-1/b;5-4+;;;;;
InChIKeyBCDFBTPRRWQQPD-UTHSCGSUSA-N
MW1143.98 g/mol
LogP5.36
Rot. Bonds16

About lithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid

lithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid (PubChem CID 157303142) has the molecular formula C54H60BrLiN10O13 and a molecular weight of 1143.98 g/mol. Its IUPAC name is lithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Namelithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid
PubChem CID157303142
Molecular FormulaC54H60BrLiN10O13
Molecular Weight1143.98 g/mol
Exact Mass1142.37
IUPAC Namelithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid
SMILESC=CC(C)=O.CC(=O)CCc1ccc2ncc(C(=O)O)n2c1.CCOC(=O)c1cnc2ccc(/C=C/C(C)=O)cn12.CCOC(=O)c1cnc2ccc(Br)cn12.CCOC(=O)c1cnc2ccc(CCC(C)=O)cn12.N[N-]O.[Li+]
InChIInChI=1S/C14H16N2O3.C14H14N2O3.C12H12N2O3.C10H9BrN2O2.C4H6O.Li.H3N2O/c2*1-3-19-14(18)12-8-15-13-7-6-11(9-16(12)13)5-4-10(2)17;1-8(15)2-3-9-4-5-11-13-6-10(12(16)17)14(11)7-9;1-2-15-10(14)8-5-12-9-4-3-7(11)6-13(8)9;1-3-4(2)5;;1-2-3/h6-9H,3-5H2,1-2H3;4-9H,3H2,1-2H3;4-7H,2-3H2,1H3,(H,16,17);3-6H,2H2,1H3;3H,1H2,2H3;;3H,1H2/q;;;;;+1;-1/b;5-4+;;;;;
InChIKeyBCDFBTPRRWQQPD-UTHSCGSUSA-N
XLogP5.36
TPSA314.03 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.98
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

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'}

Analyze lithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid with MolForge

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Related Compounds

6-bromo-3-fluoroimidazo[1,2-a]pyridine-2-carboxylic acid;5-bromopyridin-2-amine;(3S)-3-[2-[6-(3-cyanophenyl)-3-fluoroimidazo[1,2-a]pyridin-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 6-bromo-3-fluoroimidazo[1,2-a]pyridine-2-carboxylate;methyl 2-[(5-bromo-2-pyridinyl)imino]-3,3,3-trifluoropropanoate
CID 160355611
6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;ethyl 8-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)imidazo[1,2-a]pyridine-3-carboxylate
CID 69203272
[6-[3-(2,2-Difluoroethyl)-5-(6-methyl-2-pyridinyl)imidazol-4-yl]imidazo[1,2-a]pyridin-3-yl]methanol;ethyl 6-[3-(2,2-difluoroethyl)-5-(6-methyl-2-pyridinyl)imidazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate
CID 157127481
2-[6-[3-(2,2-Difluoroethyl)-5-(6-methyl-2-pyridinyl)imidazol-4-yl]imidazo[1,2-a]pyridin-3-yl]propan-2-ol;ethyl 6-[3-(2,2-difluoroethyl)-5-(6-methyl-2-pyridinyl)imidazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate
CID 157207421
lithium;azane;2-bromo-6-methylpyridine;2,6-dibromopyridine;methyl 6-ethynylimidazo[1,2-a]pyridine-3-carboxylate;methyl 6-[2-(6-methyl-2-pyridinyl)ethynyl]imidazo[1,2-a]pyridine-3-carboxylate;6-[(Z)-2-(6-methyl-2-pyridinyl)ethenyl]imidazo[1,2-a]pyridine-3-carboxamide;6-[2-(6-methyl-2-pyridinyl)ethynyl]imidazo[1,2-a]pyridine-3-carboxamide;6-[2-(6-methyl-2-pyridinyl)ethynyl]imidazo[1,2-a]pyridine-3-carboxylic acid;hydroxide;hydrate
CID 157478450
Ethyl 6-bromoimidazo[1,2-a]pyridine-2-carboxylate;ethyl 6-phenylimidazo[1,2-a]pyridine-2-carboxylate;6-phenylimidazo[1,2-a]pyridine-2-carboxylic acid;6-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylic acid;hydrochloride
CID 157633226
lithium;(E)-1-ethoxyprop-1-ene;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-2-ethoxyethenyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[2-(4-methylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(2-oxoethyl)imidazo[1,2-a]pyridine-3-carboxylate;methane;1-methylpiperazine;6-[2-(4-methylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxylic acid;palladium;tetrakis(triphenylphosphane);hydroxide
CID 157746140
Sodium;ethyl 6-[2-(6-methyl-2-pyridinyl)imidazol-1-yl]imidazo[1,2-a]pyridine-3-carboxylate;6-[2-(6-methyl-2-pyridinyl)imidazol-1-yl]imidazo[1,2-a]pyridine-3-carboxylic acid;hydroxide
CID 157779748
lithium;amino(hydroxy)azanide;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-2-isocyanoethenyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;prop-2-enenitrile
CID 157855723
7-bromo-N-ethyl-2-(ethylcarbamoylamino)imidazo[1,2-a]pyridine-5-carboxamide;7-[2-(dimethylamino)pyrimidin-5-yl]-N-ethyl-2-(ethylcarbamoylamino)imidazo[1,2-a]pyridine-5-carboxamide;ethyl 7-bromo-5-(ethylcarbamoyl)imidazo[1,2-a]pyridine-2-carboxylate
CID 158206061
CID 158460527
CID 158460527
3-Bromopyridin-2-amine;ethyl 8-amino-2-phenylimidazo[1,2-a]pyridine-3-carboxylate;ethyl 2-bromo-3-oxo-3-phenylpropanoate;ethyl 8-[(6-morpholin-4-yl-3-pyridinyl)amino]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate;6-morpholin-4-ylpyridin-3-amine;8-[(6-morpholin-4-yl-3-pyridinyl)amino]-2-phenylimidazo[1,2-a]pyridine-3-carboxylic acid
CID 158520936

Frequently Asked Questions

What is the IUPAC name of lithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid?
The IUPAC name of lithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid (CID 157303142) is lithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for lithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for lithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid is C=CC(C)=O.CC(=O)CCc1ccc2ncc(C(=O)O)n2c1.CCOC(=O)c1cnc2ccc(/C=C/C(C)=O)cn12.CCOC(=O)c1cnc2ccc(Br)cn12.CCOC(=O)c1cnc2ccc(CCC(C)=O)cn12.N[N-]O.[Li+].
What is the InChIKey of lithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid?
The InChIKey is BCDFBTPRRWQQPD-UTHSCGSUSA-N. The full InChI is InChI=1S/C14H16N2O3.C14H14N2O3.C12H12N2O3.C10H9BrN2O2.C4H6O.Li.H3N2O/c2*1-3-19-14(18)12-8-15-13-7-6-11(9-16(12)13)5-4-10(2)17;1-8(15)2-3-9-4-5-11-13-6-10(12(16)17)14(11)7-9;1-2-15-10(14)8-5-12-9-4-3-7(11)6-13(8)9;1-3-4(2)5;;1-2-3/h6-9H,3-5H2,1-2H3;4-9H,3H2,1-2H3;4-7H,2-3H2,1H3,(H,16,17);3-6H,2H2,1H3;3H,1H2,2H3;;3H,1H2/q;;;;;+1;-1/b;5-4+;;;;;.
What are the key properties of lithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid?
lithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid has a molecular weight of 1143.98 g/mol, XLogP of 5.36, 16 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 157303142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).