methyl 5-benzyl-3-[(quinoline-8-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate

C23H21N3O4 — CID 163398107

IUPACmethyl 5-benzyl-3-[(quinoline-8-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CC(CNC(=O)c2cccc3cccnc23)=NO1
InChIInChI=1S/C23H21N3O4/c1-29-22(28)23(13-16-7-3-2-4-8-16)14-18(26-30-23)15-25-21(27)19-11-5-9-17-10-6-12-24-20(17)19/h2-12H,13-15H2,1H3,(H,25,27)
InChIKeyLBXOEVMSQWAJIX-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.90
Rot. Bonds6

About methyl 5-benzyl-3-[(quinoline-8-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate

methyl 5-benzyl-3-[(quinoline-8-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate (PubChem CID 163398107) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is methyl 5-benzyl-3-[(quinoline-8-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-3-[(quinoline-8-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate
PubChem CID163398107
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Namemethyl 5-benzyl-3-[(quinoline-8-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CC(CNC(=O)c2cccc3cccnc23)=NO1
InChIInChI=1S/C23H21N3O4/c1-29-22(28)23(13-16-7-3-2-4-8-16)14-18(26-30-23)15-25-21(27)19-11-5-9-17-10-6-12-24-20(17)19/h2-12H,13-15H2,1H3,(H,25,27)
InChIKeyLBXOEVMSQWAJIX-UHFFFAOYSA-N
XLogP2.90
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-benzyl-3-[[(3-methylpyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate
CID 163397990
methyl 5-benzyl-3-[[(5-methylpyrazine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate
CID 163398469
methyl 5-benzyl-3-[[(1-propan-2-yl-3-pyridin-4-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate
CID 163398892
methyl 5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
CID 163398802
5-benzyl-3-[[(6-chloropyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylic acid
CID 163398839
methyl 5-benzyl-3-[(3-methoxyphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
CID 163398887
[(1R)-1-[[5-benzyl-3-[(imidazo[1,2-a]pyridine-8-carbonylamino)methyl]-4H-1,2-oxazole-5-carbonyl]amino]-2-methylpropyl]boronic acid
CID 163398818
[1-[[5-benzyl-3-[(imidazo[1,2-a]pyridine-8-carbonylamino)methyl]-4H-1,2-oxazole-5-carbonyl]amino]-2-methylpropyl]boronic acid
CID 174058697
N-[(2-hydroxyphenyl)methyl]quinoline-8-carboxamide
CID 115598832
N-[2-(4-methoxyphenoxy)ethyl]quinoline-8-carboxamide
CID 51232751
[1-[[5-benzyl-3-[[(4-methoxybenzoyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
CID 174058628
methyl 3-[(1S)-1-aminoethyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate;hydrochloride
CID 163398898

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-3-[(quinoline-8-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 5-benzyl-3-[(quinoline-8-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate (CID 163398107) is methyl 5-benzyl-3-[(quinoline-8-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 5-benzyl-3-[(quinoline-8-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 5-benzyl-3-[(quinoline-8-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate is COC(=O)C1(Cc2ccccc2)CC(CNC(=O)c2cccc3cccnc23)=NO1.
What is the InChIKey of methyl 5-benzyl-3-[(quinoline-8-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate?
The InChIKey is LBXOEVMSQWAJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-29-22(28)23(13-16-7-3-2-4-8-16)14-18(26-30-23)15-25-21(27)19-11-5-9-17-10-6-12-24-20(17)19/h2-12H,13-15H2,1H3,(H,25,27).
What are the key properties of methyl 5-benzyl-3-[(quinoline-8-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate?
methyl 5-benzyl-3-[(quinoline-8-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate has a molecular weight of 403.44 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-3-[(quinoline-8-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 163398107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).