2-[3-[[3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzoyl]amino]propyl]benzoic acid

C24H22N4O4 — CID 56951626

IUPAC2-[3-[[3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzoyl]amino]propyl]benzoic acid
SMILESCn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NCCCc4ccccc4C(=O)O)c3)cc21
InChIInChI=1S/C24H22N4O4/c1-28-20-13-18(14-26-21(20)27-24(28)32)16-7-4-8-17(12-16)22(29)25-11-5-9-15-6-2-3-10-19(15)23(30)31/h2-4,6-8,10,12-14H,5,9,11H2,1H3,(H,25,29)(H,30,31)(H,26,27,32)
InChIKeyJTEJQCFKTJUZAW-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.99
Rot. Bonds7

About 2-[3-[[3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzoyl]amino]propyl]benzoic acid

2-[3-[[3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzoyl]amino]propyl]benzoic acid (PubChem CID 56951626) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-[3-[[3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzoyl]amino]propyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[[3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzoyl]amino]propyl]benzoic acid
PubChem CID56951626
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name2-[3-[[3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzoyl]amino]propyl]benzoic acid
SMILESCn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NCCCc4ccccc4C(=O)O)c3)cc21
InChIInChI=1S/C24H22N4O4/c1-28-20-13-18(14-26-21(20)27-24(28)32)16-7-4-8-17(12-16)22(29)25-11-5-9-15-6-2-3-10-19(15)23(30)31/h2-4,6-8,10,12-14H,5,9,11H2,1H3,(H,25,29)(H,30,31)(H,26,27,32)
InChIKeyJTEJQCFKTJUZAW-UHFFFAOYSA-N
XLogP2.99
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzoyl]amino]propyl]benzoic acid?
The IUPAC name of 2-[3-[[3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzoyl]amino]propyl]benzoic acid (CID 56951626) is 2-[3-[[3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzoyl]amino]propyl]benzoic acid.
What is the SMILES notation for 2-[3-[[3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzoyl]amino]propyl]benzoic acid?
The canonical SMILES for 2-[3-[[3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzoyl]amino]propyl]benzoic acid is Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NCCCc4ccccc4C(=O)O)c3)cc21.
What is the InChIKey of 2-[3-[[3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzoyl]amino]propyl]benzoic acid?
The InChIKey is JTEJQCFKTJUZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-28-20-13-18(14-26-21(20)27-24(28)32)16-7-4-8-17(12-16)22(29)25-11-5-9-15-6-2-3-10-19(15)23(30)31/h2-4,6-8,10,12-14H,5,9,11H2,1H3,(H,25,29)(H,30,31)(H,26,27,32).
What are the key properties of 2-[3-[[3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzoyl]amino]propyl]benzoic acid?
2-[3-[[3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzoyl]amino]propyl]benzoic acid has a molecular weight of 430.46 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzoyl]amino]propyl]benzoic acid is sourced from PubChem (CID 56951626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).