3-[8-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid

C36H30N6O3 — CID 146583667

IUPAC3-[8-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid
SMILESCn1c(=O)n(-c2ccc(CC(NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)O)n3ccnc23)c2ncccc21
InChIInChI=1S/C36H30N6O3/c1-40-30-18-11-21-37-33(30)42(35(40)45)31-20-19-28(41-23-22-38-32(31)41)24-29(34(43)44)39-36(25-12-5-2-6-13-25,26-14-7-3-8-15-26)27-16-9-4-10-17-27/h2-23,29,39H,24H2,1H3,(H,43,44)
InChIKeyLMYOBTJOQAYXHQ-UHFFFAOYSA-N
MW594.68 g/mol
LogP4.95
Rot. Bonds9

About 3-[8-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid

3-[8-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid (PubChem CID 146583667) has the molecular formula C36H30N6O3 and a molecular weight of 594.68 g/mol. Its IUPAC name is 3-[8-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid.

Molecular Properties

Compound Name3-[8-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid
PubChem CID146583667
Molecular FormulaC36H30N6O3
Molecular Weight594.68 g/mol
Exact Mass594.24
IUPAC Name3-[8-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid
SMILESCn1c(=O)n(-c2ccc(CC(NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)O)n3ccnc23)c2ncccc21
InChIInChI=1S/C36H30N6O3/c1-40-30-18-11-21-37-33(30)42(35(40)45)31-20-19-28(41-23-22-38-32(31)41)24-29(34(43)44)39-36(25-12-5-2-6-13-25,26-14-7-3-8-15-26)27-16-9-4-10-17-27/h2-23,29,39H,24H2,1H3,(H,43,44)
InChIKeyLMYOBTJOQAYXHQ-UHFFFAOYSA-N
XLogP4.95
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.68
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid?
The IUPAC name of 3-[8-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid (CID 146583667) is 3-[8-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid.
What is the SMILES notation for 3-[8-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid?
The canonical SMILES for 3-[8-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid is Cn1c(=O)n(-c2ccc(CC(NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)O)n3ccnc23)c2ncccc21.
What is the InChIKey of 3-[8-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid?
The InChIKey is LMYOBTJOQAYXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N6O3/c1-40-30-18-11-21-37-33(30)42(35(40)45)31-20-19-28(41-23-22-38-32(31)41)24-29(34(43)44)39-36(25-12-5-2-6-13-25,26-14-7-3-8-15-26)27-16-9-4-10-17-27/h2-23,29,39H,24H2,1H3,(H,43,44).
What are the key properties of 3-[8-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid?
3-[8-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid has a molecular weight of 594.68 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid is sourced from PubChem (CID 146583667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).