lithium;2-aminopyridine-3-carboxamide;3-bromo-8H-quinolin-2-one;3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;(3S,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-one;3-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;3-[(2S,3S,5R)-5-ethyl-2-hydroxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;methyl 3-oxobutanoate;methyl 2-oxo-8H-quinoline-3-carboxylate;molecular bromine;2-oxo-8H-quinoline-3-carboxylic acid;hydroxide;hydrate

C130H132Br3LiN12O31 — CID 158584929

About lithium;2-aminopyridine-3-carboxamide;3-bromo-8H-quinolin-2-one;3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;(3S,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-one;3-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;3-[(2S,3S,5R)-5-ethyl-2-hydroxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;methyl 3-oxobutanoate;methyl 2-oxo-8H-quinoline-3-carboxylate;molecular bromine;2-oxo-8H-quinoline-3-carboxylic acid;hydroxide;hydrate

lithium;2-aminopyridine-3-carboxamide;3-bromo-8H-quinolin-2-one;3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;(3S,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-one;3-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;3-[(2S,3S,5R)-5-ethyl-2-hydroxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;methyl 3-oxobutanoate;methyl 2-oxo-8H-quinoline-3-carboxylate;molecular bromine;2-oxo-8H-quinoline-3-carboxylic acid;hydroxide;hydrate (PubChem CID 158584929) has the molecular formula C130H132Br3LiN12O31 and a molecular weight of 2605.19 g/mol. Its IUPAC name is lithium;2-aminopyridine-3-carboxamide;3-bromo-8H-quinolin-2-one;3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;(3S,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-one;3-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;3-[(2S,3S,5R)-5-ethyl-2-hydroxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;methyl 3-oxobutanoate;methyl 2-oxo-8H-quinoline-3-carboxylate;molecular bromine;2-oxo-8H-quinoline-3-carboxylic acid;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;2-aminopyridine-3-carboxamide;3-bromo-8H-quinolin-2-one;3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;(3S,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-one;3-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;3-[(2S,3S,5R)-5-ethyl-2-hydroxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;methyl 3-oxobutanoate;methyl 2-oxo-8H-quinoline-3-carboxylate;molecular bromine;2-oxo-8H-quinoline-3-carboxylic acid;hydroxide;hydrate
• PubChem CID: 158584929
• Molecular Formula: C130H132Br3LiN12O31
• Molecular Weight: 2605.19 g/mol
• Exact Mass: 2600.68
• IUPAC Name: lithium;2-aminopyridine-3-carboxamide;3-bromo-8H-quinolin-2-one;3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;(3S,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-one;3-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;3-[(2S,3S,5R)-5-ethyl-2-hydroxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;methyl 3-oxobutanoate;methyl 2-oxo-8H-quinoline-3-carboxylate;molecular bromine;2-oxo-8H-quinoline-3-carboxylic acid;hydroxide;hydrate
• SMILES: BrBr.CC[C@H]1OC(=O)[C@@H](OCc2ccccc2)C1OCc1ccccc1.CC[C@H]1O[C@@H](c2cc3cccnc3[nH]c2=O)[C@@H](OCc2ccccc2)C1OCc1ccccc1.CC[C@H]1O[C@@](O)(c2cc3cccnc3[nH]c2=O)[C@@H](OCc2ccccc2)C1OCc1ccccc1.COC(=O)C1=CC2=CC=CCC2=NC1=O.COC(=O)CC(C)=O.NC(=O)c1cccnc1N.O.O=C(O)C1=CC2=CC=CCC2=NC1=O.O=C1N=C2CC=CC=C2C=C1Br.O=c1[nH]c2ncccc2cc1[C@@H]1O[C@H](CO)C(O)[C@@H]1O.[Li+].[OH-]
• InChI: InChI=1S/C28H28N2O5.C28H28N2O4.C20H22O4.C13H14N2O5.C11H9NO3.C10H7NO3.C9H6BrNO.C6H7N3O.C5H8O3.Br2.Li.2H2O/c1-2-23-24(33-17-19-10-5-3-6-11-19)25(34-18-20-12-7-4-8-13-20)28(32,35-23)22-16-21-14-9-15-29-26(21)30-27(22)31;1-2-23-25(32-17-19-10-5-3-6-11-19)26(33-18-20-12-7-4-8-13-20)24(34-23)22-16-21-14-9-15-29-27(21)30-28(22)31;1-2-17-18(22-13-15-9-5-3-6-10-15)19(20(21)24-17)23-14-16-11-7-4-8-12-16;16-5-8-9(17)10(18)11(20-8)7-4-6-2-1-3-14-12(6)15-13(7)19;1-15-11(14)8-6-7-4-2-3-5-9(7)12-10(8)13;12-9-7(10(13)14)5-6-3-1-2-4-8(6)11-9;10-7-5-6-3-1-2-4-8(6)11-9(7)12;7-5-4(6(8)10)2-1-3-9-5;1-4(6)3-5(7)8-2;1-2;;;/h3-16,23-25,32H,2,17-18H2,1H3,(H,29,30,31);3-16,23-26H,2,17-18H2,1H3,(H,29,30,31);3-12,17-19H,2,13-14H2,1H3;1-4,8-11,16-18H,5H2,(H,14,15,19);2-4,6H,5H2,1H3;1-3,5H,4H2,(H,13,14);1-3,5H,4H2;1-3H,(H2,7,9)(H2,8,10);3H2,1-2H3;;;2*1H2/q;;;;;;;;;;+1;;/p-1/t23-,24?,25+,28+;23-,24+,25?,26-;17-,18?,19+;8-,9?,10+,11+;;;;;;;;;/m1111........./s1
• InChIKey: VECSJYHPQKWBAG-BKZFZSPQSA-M
• XLogP: 13.11
• TPSA: 666.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 30
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2605.19
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;2-aminopyridine-3-carboxamide;3-bromo-8H-quinolin-2-one;3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;(3S,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-one;3-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;3-[(2S,3S,5R)-5-ethyl-2-hydroxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;methyl 3-oxobutanoate;methyl 2-oxo-8H-quinoline-3-carboxylate;molecular bromine;2-oxo-8H-quinoline-3-carboxylic acid;hydroxide;hydrate?

The IUPAC name of lithium;2-aminopyridine-3-carboxamide;3-bromo-8H-quinolin-2-one;3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;(3S,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-one;3-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;3-[(2S,3S,5R)-5-ethyl-2-hydroxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;methyl 3-oxobutanoate;methyl 2-oxo-8H-quinoline-3-carboxylate;molecular bromine;2-oxo-8H-quinoline-3-carboxylic acid;hydroxide;hydrate (CID 158584929) is lithium;2-aminopyridine-3-carboxamide;3-bromo-8H-quinolin-2-one;3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;(3S,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-one;3-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;3-[(2S,3S,5R)-5-ethyl-2-hydroxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;methyl 3-oxobutanoate;methyl 2-oxo-8H-quinoline-3-carboxylate;molecular bromine;2-oxo-8H-quinoline-3-carboxylic acid;hydroxide;hydrate.

What is the SMILES notation for lithium;2-aminopyridine-3-carboxamide;3-bromo-8H-quinolin-2-one;3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;(3S,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-one;3-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;3-[(2S,3S,5R)-5-ethyl-2-hydroxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;methyl 3-oxobutanoate;methyl 2-oxo-8H-quinoline-3-carboxylate;molecular bromine;2-oxo-8H-quinoline-3-carboxylic acid;hydroxide;hydrate?

The canonical SMILES for lithium;2-aminopyridine-3-carboxamide;3-bromo-8H-quinolin-2-one;3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;(3S,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-one;3-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;3-[(2S,3S,5R)-5-ethyl-2-hydroxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;methyl 3-oxobutanoate;methyl 2-oxo-8H-quinoline-3-carboxylate;molecular bromine;2-oxo-8H-quinoline-3-carboxylic acid;hydroxide;hydrate is BrBr.CC[C@H]1OC(=O)[C@@H](OCc2ccccc2)C1OCc1ccccc1.CC[C@H]1O[C@@H](c2cc3cccnc3[nH]c2=O)[C@@H](OCc2ccccc2)C1OCc1ccccc1.CC[C@H]1O[C@@](O)(c2cc3cccnc3[nH]c2=O)[C@@H](OCc2ccccc2)C1OCc1ccccc1.COC(=O)C1=CC2=CC=CCC2=NC1=O.COC(=O)CC(C)=O.NC(=O)c1cccnc1N.O.O=C(O)C1=CC2=CC=CCC2=NC1=O.O=C1N=C2CC=CC=C2C=C1Br.O=c1[nH]c2ncccc2cc1[C@@H]1O[C@H](CO)C(O)[C@@H]1O.[Li+].[OH-].

What is the InChIKey of lithium;2-aminopyridine-3-carboxamide;3-bromo-8H-quinolin-2-one;3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;(3S,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-one;3-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;3-[(2S,3S,5R)-5-ethyl-2-hydroxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;methyl 3-oxobutanoate;methyl 2-oxo-8H-quinoline-3-carboxylate;molecular bromine;2-oxo-8H-quinoline-3-carboxylic acid;hydroxide;hydrate?

The InChIKey is VECSJYHPQKWBAG-BKZFZSPQSA-M. The full InChI is InChI=1S/C28H28N2O5.C28H28N2O4.C20H22O4.C13H14N2O5.C11H9NO3.C10H7NO3.C9H6BrNO.C6H7N3O.C5H8O3.Br2.Li.2H2O/c1-2-23-24(33-17-19-10-5-3-6-11-19)25(34-18-20-12-7-4-8-13-20)28(32,35-23)22-16-21-14-9-15-29-26(21)30-27(22)31;1-2-23-25(32-17-19-10-5-3-6-11-19)26(33-18-20-12-7-4-8-13-20)24(34-23)22-16-21-14-9-15-29-27(21)30-28(22)31;1-2-17-18(22-13-15-9-5-3-6-10-15)19(20(21)24-17)23-14-16-11-7-4-8-12-16;16-5-8-9(17)10(18)11(20-8)7-4-6-2-1-3-14-12(6)15-13(7)19;1-15-11(14)8-6-7-4-2-3-5-9(7)12-10(8)13;12-9-7(10(13)14)5-6-3-1-2-4-8(6)11-9;10-7-5-6-3-1-2-4-8(6)11-9(7)12;7-5-4(6(8)10)2-1-3-9-5;1-4(6)3-5(7)8-2;1-2;;;/h3-16,23-25,32H,2,17-18H2,1H3,(H,29,30,31);3-16,23-26H,2,17-18H2,1H3,(H,29,30,31);3-12,17-19H,2,13-14H2,1H3;1-4,8-11,16-18H,5H2,(H,14,15,19);2-4,6H,5H2,1H3;1-3,5H,4H2,(H,13,14);1-3,5H,4H2;1-3H,(H2,7,9)(H2,8,10);3H2,1-2H3;;;2*1H2/q;;;;;;;;;;+1;;/p-1/t23-,24?,25+,28+;23-,24+,25?,26-;17-,18?,19+;8-,9?,10+,11+;;;;;;;;;/m1111........./s1.

What are the key properties of lithium;2-aminopyridine-3-carboxamide;3-bromo-8H-quinolin-2-one;3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;(3S,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-one;3-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;3-[(2S,3S,5R)-5-ethyl-2-hydroxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;methyl 3-oxobutanoate;methyl 2-oxo-8H-quinoline-3-carboxylate;molecular bromine;2-oxo-8H-quinoline-3-carboxylic acid;hydroxide;hydrate?

lithium;2-aminopyridine-3-carboxamide;3-bromo-8H-quinolin-2-one;3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;(3S,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-one;3-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;3-[(2S,3S,5R)-5-ethyl-2-hydroxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;methyl 3-oxobutanoate;methyl 2-oxo-8H-quinoline-3-carboxylate;molecular bromine;2-oxo-8H-quinoline-3-carboxylic acid;hydroxide;hydrate has a molecular weight of 2605.19 g/mol, XLogP of 13.11, 30 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-aminopyridine-3-carboxamide;3-bromo-8H-quinolin-2-one;3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;(3S,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-one;3-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;3-[(2S,3S,5R)-5-ethyl-2-hydroxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-1H-1,8-naphthyridin-2-one;methyl 3-oxobutanoate;methyl 2-oxo-8H-quinoline-3-carboxylate;molecular bromine;2-oxo-8H-quinoline-3-carboxylic acid;hydroxide;hydrate is sourced from PubChem (CID 158584929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).