lithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 7-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;methane;7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid

C56H68BrLiN10O13 — CID 161292972

About lithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 7-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;methane;7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid

lithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 7-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;methane;7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid (PubChem CID 161292972) has the molecular formula C56H68BrLiN10O13 and a molecular weight of 1176.06 g/mol. Its IUPAC name is lithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 7-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;methane;7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: lithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 7-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;methane;7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid
• PubChem CID: 161292972
• Molecular Formula: C56H68BrLiN10O13
• Molecular Weight: 1176.06 g/mol
• Exact Mass: 1174.43
• IUPAC Name: lithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 7-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;methane;7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid
• SMILES: C.C.C=CC(C)=O.CC(=O)CCc1ccn2c(C(=O)O)cnc2c1.CCOC(=O)c1cnc2cc(/C=C/C(C)=O)ccn12.CCOC(=O)c1cnc2cc(Br)ccn12.CCOC(=O)c1cnc2cc(CCC(C)=O)ccn12.N[N-]O.[Li+]
• InChI: InChI=1S/C14H16N2O3.C14H14N2O3.C12H12N2O3.C10H9BrN2O2.C4H6O.2CH4.Li.H3N2O/c2*1-3-19-14(18)12-9-15-13-8-11(5-4-10(2)17)6-7-16(12)13;1-8(15)2-3-9-4-5-14-10(12(16)17)7-13-11(14)6-9;1-2-15-10(14)8-6-12-9-5-7(11)3-4-13(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;2*1H4;;3H,1H2/q;;;;;;;+1;-1/b;5-4+
• InChIKey: VGPINYFFPHKBJB-DTPURWMNSA-N
• XLogP: 6.63
• TPSA: 314.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1176.06
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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;but-3-en-2-one;ethyl 7-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;methane;7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid?

The IUPAC name of lithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 7-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;methane;7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid (CID 161292972) is lithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 7-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;methane;7-(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 7-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;methane;7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid?

The canonical SMILES for lithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 7-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;methane;7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid is C.C.C=CC(C)=O.CC(=O)CCc1ccn2c(C(=O)O)cnc2c1.CCOC(=O)c1cnc2cc(/C=C/C(C)=O)ccn12.CCOC(=O)c1cnc2cc(Br)ccn12.CCOC(=O)c1cnc2cc(CCC(C)=O)ccn12.N[N-]O.[Li+].

What is the InChIKey of lithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 7-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;methane;7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid?

The InChIKey is VGPINYFFPHKBJB-DTPURWMNSA-N. The full InChI is InChI=1S/C14H16N2O3.C14H14N2O3.C12H12N2O3.C10H9BrN2O2.C4H6O.2CH4.Li.H3N2O/c2*1-3-19-14(18)12-9-15-13-8-11(5-4-10(2)17)6-7-16(12)13;1-8(15)2-3-9-4-5-14-10(12(16)17)7-13-11(14)6-9;1-2-15-10(14)8-6-12-9-5-7(11)3-4-13(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;2*1H4;;3H,1H2/q;;;;;;;+1;-1/b;5-4+;;;;;;;.

What are the key properties of lithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 7-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;methane;7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid?

lithium;amino(hydroxy)azanide;but-3-en-2-one;ethyl 7-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;methane;7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid has a molecular weight of 1176.06 g/mol, XLogP of 6.63, 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 7-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate;methane;7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 161292972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).