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;bis(ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate)

C56H64BrLiN10O13 — CID 160806088

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;bis(ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate)

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;bis(ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate) (PubChem CID 160806088) has the molecular formula C56H64BrLiN10O13 and a molecular weight of 1172.03 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;bis(ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate).

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;bis(ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate)
• PubChem CID: 160806088
• Molecular Formula: C56H64BrLiN10O13
• Molecular Weight: 1172.03 g/mol
• Exact Mass: 1170.40
• 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;bis(ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate)
• SMILES: C=CC(C)=O.CCOC(=O)c1cnc2cc(/C=C/C(C)=O)ccn12.CCOC(=O)c1cnc2cc(Br)ccn12.CCOC(=O)c1cnc2cc(CCC(C)=O)ccn12.CCOC(=O)c1cnc2cc(CCC(C)=O)ccn12.N[N-]O.[Li+]
• InChI: InChI=1S/2C14H16N2O3.C14H14N2O3.C10H9BrN2O2.C4H6O.Li.H3N2O/c3*1-3-19-14(18)12-9-15-13-8-11(5-4-10(2)17)6-7-16(12)13;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/h2*6-9H,3-5H2,1-2H3;4-9H,3H2,1-2H3;3-6H,2H2,1H3;3H,1H2,2H3;;3H,1H2/q;;;;;+1;-1/b;;5-4+
• InChIKey: SDSBSMVQUKRFBU-NYESMNRWSA-N
• XLogP: 5.84
• TPSA: 303.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.03
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

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;bis(ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate)?

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;bis(ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate) (CID 160806088) 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;bis(ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate).

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;bis(ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate)?

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;bis(ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate) is C=CC(C)=O.CCOC(=O)c1cnc2cc(/C=C/C(C)=O)ccn12.CCOC(=O)c1cnc2cc(Br)ccn12.CCOC(=O)c1cnc2cc(CCC(C)=O)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;bis(ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate)?

The InChIKey is SDSBSMVQUKRFBU-NYESMNRWSA-N. The full InChI is InChI=1S/2C14H16N2O3.C14H14N2O3.C10H9BrN2O2.C4H6O.Li.H3N2O/c3*1-3-19-14(18)12-9-15-13-8-11(5-4-10(2)17)6-7-16(12)13;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/h2*6-9H,3-5H2,1-2H3;4-9H,3H2,1-2H3;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 7-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 7-[(E)-3-oxobut-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate;bis(ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate)?

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;bis(ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate) has a molecular weight of 1172.03 g/mol, XLogP of 5.84, 17 rotatable bonds, 2 hydrogen bond donors, and 22 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;bis(ethyl 7-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylate) is sourced from PubChem (CID 160806088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).