methyl 4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoate;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoic acid

C45H34N8O6 — CID 158367966

IUPACmethyl 4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoate;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoic acid
SMILESCOC(=O)c1ccc(Nc2ccc(-c3ccc4c(c3)CNC4=O)n3ccnc23)cc1.O=C(O)c1ccc(Nc2ccc(-c3ccc4c(c3)CNC4=O)n3ccnc23)cc1
InChIInChI=1S/C23H18N4O3.C22H16N4O3/c1-30-23(29)14-2-5-17(6-3-14)26-19-8-9-20(27-11-10-24-21(19)27)15-4-7-18-16(12-15)13-25-22(18)28;27-21-17-6-3-14(11-15(17)12-24-21)19-8-7-18(20-23-9-10-26(19)20)25-16-4-1-13(2-5-16)22(28)29/h2-12,26H,13H2,1H3,(H,25,28);1-11,25H,12H2,(H,24,27)(H,28,29)
InChIKeyGUGNCWLAXQYFLF-UHFFFAOYSA-N
MW782.82 g/mol
LogP7.46
Rot. Bonds8

About methyl 4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoate;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoic acid

methyl 4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoate;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoic acid (PubChem CID 158367966) has the molecular formula C45H34N8O6 and a molecular weight of 782.82 g/mol. Its IUPAC name is methyl 4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoate;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoic acid.

Molecular Properties

Compound Namemethyl 4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoate;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoic acid
PubChem CID158367966
Molecular FormulaC45H34N8O6
Molecular Weight782.82 g/mol
Exact Mass782.26
IUPAC Namemethyl 4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoate;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoic acid
SMILESCOC(=O)c1ccc(Nc2ccc(-c3ccc4c(c3)CNC4=O)n3ccnc23)cc1.O=C(O)c1ccc(Nc2ccc(-c3ccc4c(c3)CNC4=O)n3ccnc23)cc1
InChIInChI=1S/C23H18N4O3.C22H16N4O3/c1-30-23(29)14-2-5-17(6-3-14)26-19-8-9-20(27-11-10-24-21(19)27)15-4-7-18-16(12-15)13-25-22(18)28;27-21-17-6-3-14(11-15(17)12-24-21)19-8-7-18(20-23-9-10-26(19)20)25-16-4-1-13(2-5-16)22(28)29/h2-12,26H,13H2,1H3,(H,25,28);1-11,25H,12H2,(H,24,27)(H,28,29)
InChIKeyGUGNCWLAXQYFLF-UHFFFAOYSA-N
XLogP7.46
TPSA180.46 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.82
LogP ≤ 57.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze methyl 4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoate;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoic acid with MolForge

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Related Compounds

3-[3-[methyl-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[(3S)-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-3-[(4-phenylbenzoyl)amino]butanoyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]amino]propylcarbamoyl]benzoic acid
CID 90670660
(1R,8S)-N-[(6-amino-2,4-dimethylpyridin-3-y])methyl]-12-{imidazo[1,2-a]pyridin-2-yl}-15-oxatetracyclo [6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene-4-carboxamide
CID 124131937
US10138241, Example 40
CID 134328514
methyl 1-[5-[3-[[2-[3-(dimethylamino)propyl]-3H-benzimidazole-5-carbonyl]amino]phenyl]-2-pyridinyl]-2-methylbenzimidazole-5-carboxylate
CID 137632770
Methyl 4-[[2-(1-phenylimidazo[1,5-a]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate
CID 172437111
4-((2-(4-(1-(4-(5-Cyanopyridin-2-yl)benzyl)-1H-1,2,3-triazol-4-yl)phenyl)-7-phenylimidazo[1,2-a]pyridin-3-yl)amino)benzoic acid
CID 174155431
4-((2-(4-(2-((4-(5-((lambda2-Azaneylidene)-lambda3-methyl)pyridin-2-yl)phenyl)methoxy)ethyl)phenyl)-7-phenylimidazo[1,2-a]pyridin-3-yl)amino)benzoic acid
CID 175664951
3-((4-(2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl)benzyl)carbamoyl)-4-fluorobenzoic acid
CID 176268002
4-((4-(2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl)-2-fluorophenyl)carbamoyl)-3-methylbenzoic acid
CID 176268053
methyl 3-((4-(2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl)benzyl)carbamoyl)-4-fluorobenzoate
CID 176268110
methyl 3-((4-(2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl)benzyl)carbamoyl)-5-fluorobenzoate
CID 176268123
4-(4-(2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl)benzamido)-3-fluorobenzoic acid
CID 176268133

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoate;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoic acid?
The IUPAC name of methyl 4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoate;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoic acid (CID 158367966) is methyl 4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoate;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoic acid.
What is the SMILES notation for methyl 4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoate;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoic acid?
The canonical SMILES for methyl 4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoate;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoic acid is COC(=O)c1ccc(Nc2ccc(-c3ccc4c(c3)CNC4=O)n3ccnc23)cc1.O=C(O)c1ccc(Nc2ccc(-c3ccc4c(c3)CNC4=O)n3ccnc23)cc1.
What is the InChIKey of methyl 4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoate;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoic acid?
The InChIKey is GUGNCWLAXQYFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3.C22H16N4O3/c1-30-23(29)14-2-5-17(6-3-14)26-19-8-9-20(27-11-10-24-21(19)27)15-4-7-18-16(12-15)13-25-22(18)28;27-21-17-6-3-14(11-15(17)12-24-21)19-8-7-18(20-23-9-10-26(19)20)25-16-4-1-13(2-5-16)22(28)29/h2-12,26H,13H2,1H3,(H,25,28);1-11,25H,12H2,(H,24,27)(H,28,29).
What are the key properties of methyl 4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoate;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoic acid?
methyl 4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoate;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoic acid has a molecular weight of 782.82 g/mol, XLogP of 7.46, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoate;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoic acid is sourced from PubChem (CID 158367966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).