3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-naphthalen-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-methylphenyl)propanoic acid

C31H28N4O5 — CID 23906339

IUPAC3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-naphthalen-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
SMILESCOC(=O)CNc1c(-c2ccc3ccccc3c2)nc2c(C(=O)NC(CC(=O)O)c3cccc(C)c3)cccn12
InChIInChI=1S/C31H28N4O5/c1-19-7-5-10-22(15-19)25(17-26(36)37)33-31(39)24-11-6-14-35-29(24)34-28(30(35)32-18-27(38)40-2)23-13-12-20-8-3-4-9-21(20)16-23/h3-16,25,32H,17-18H2,1-2H3,(H,33,39)(H,36,37)
InChIKeyIZSZYRSOQIFXDL-UHFFFAOYSA-N
MW536.59 g/mol
LogP4.99
Rot. Bonds9

About 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-naphthalen-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-methylphenyl)propanoic acid

3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-naphthalen-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (PubChem CID 23906339) has the molecular formula C31H28N4O5 and a molecular weight of 536.59 g/mol. Its IUPAC name is 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-naphthalen-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-naphthalen-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
PubChem CID23906339
Molecular FormulaC31H28N4O5
Molecular Weight536.59 g/mol
Exact Mass536.21
IUPAC Name3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-naphthalen-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
SMILESCOC(=O)CNc1c(-c2ccc3ccccc3c2)nc2c(C(=O)NC(CC(=O)O)c3cccc(C)c3)cccn12
InChIInChI=1S/C31H28N4O5/c1-19-7-5-10-22(15-19)25(17-26(36)37)33-31(39)24-11-6-14-35-29(24)34-28(30(35)32-18-27(38)40-2)23-13-12-20-8-3-4-9-21(20)16-23/h3-16,25,32H,17-18H2,1-2H3,(H,33,39)(H,36,37)
InChIKeyIZSZYRSOQIFXDL-UHFFFAOYSA-N
XLogP4.99
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(3-methylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23989597
3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23792219
3-[[3-[(2-ethoxy-2-oxoethyl)amino]-2-propan-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23996046
3-[[3-(butylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-[3-(oxidoamino)phenyl]propanoic acid
CID 143288217
methyl 2-[[8-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]amino]acetate
CID 23796751
3-[[3-(benzylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23877144
3-cyclohexyl-3-[[3-[(2-ethoxy-2-oxoethyl)amino]-2-propan-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]propanoic acid
CID 23959823
3-[[3-(tert-butylamino)-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid
CID 23883029
2-[[2-(1,3-benzodioxol-5-yl)-3-(benzylamino)imidazo[1,2-a]pyridine-8-carbonyl]amino]propanoic acid
CID 23996010
3-acetamido-3-(3-methylphenyl)propanoic acid
CID 63650206
3-[(2-indol-1-ylacetyl)amino]-3-(3-methylphenyl)propanoic acid
CID 166319506
2-[[3-(tert-butylamino)-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]propanoic acid
CID 23966551

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-naphthalen-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-naphthalen-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (CID 23906339) is 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-naphthalen-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-naphthalen-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-naphthalen-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is COC(=O)CNc1c(-c2ccc3ccccc3c2)nc2c(C(=O)NC(CC(=O)O)c3cccc(C)c3)cccn12.
What is the InChIKey of 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-naphthalen-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?
The InChIKey is IZSZYRSOQIFXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O5/c1-19-7-5-10-22(15-19)25(17-26(36)37)33-31(39)24-11-6-14-35-29(24)34-28(30(35)32-18-27(38)40-2)23-13-12-20-8-3-4-9-21(20)16-23/h3-16,25,32H,17-18H2,1-2H3,(H,33,39)(H,36,37).
What are the key properties of 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-naphthalen-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?
3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-naphthalen-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-methylphenyl)propanoic acid has a molecular weight of 536.59 g/mol, XLogP of 4.99, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-naphthalen-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 23906339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).