methyl 4-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate

C20H17N3O4 — CID 108956372

IUPACmethyl 4-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C20H17N3O4/c1-27-20(26)14-7-9-15(10-8-14)22-17(24)12-18(25)23-16-6-2-4-13-5-3-11-21-19(13)16/h2-11H,12H2,1H3,(H,22,24)(H,23,25)
InChIKeyLOOHUPAAPLMRMF-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.99
Rot. Bonds5

About methyl 4-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate

methyl 4-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate (PubChem CID 108956372) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is methyl 4-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate
PubChem CID108956372
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Namemethyl 4-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C20H17N3O4/c1-27-20(26)14-7-9-15(10-8-14)22-17(24)12-18(25)23-16-6-2-4-13-5-3-11-21-19(13)16/h2-11H,12H2,1H3,(H,22,24)(H,23,25)
InChIKeyLOOHUPAAPLMRMF-UHFFFAOYSA-N
XLogP2.99
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate
CID 108956340
N-(4-tert-butylphenyl)-N'-quinolin-8-ylpropanediamide
CID 108954735
methyl 4-[(2-quinolin-8-yloxyacetyl)amino]benzoate
CID 26217849
N-(3,4-dimethoxyphenyl)-N'-quinolin-8-ylpropanediamide
CID 108956009
N-quinolin-8-yl-N'-(3,4,5-trimethoxyphenyl)propanediamide
CID 108956737
N-(4-methoxyphenyl)-2-[(R)-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfinyl]acetamide
CID 51552903
methyl 4-oxo-4-(quinolin-8-ylamino)butanoate
CID 47150813
N-quinolin-8-ylhex-3-enamide
CID 151663814
2-(2-methoxyethylamino)-N-quinolin-8-ylacetamide
CID 79282594
methyl 4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate
CID 24623415
2-fluoro-N-quinolin-8-ylacetamide
CID 175257606
2-(4-methoxyphenyl)-N-[4-(quinolin-8-ylamino)phenyl]acetamide
CID 112989310

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate (CID 108956372) is methyl 4-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CC(=O)Nc2cccc3cccnc23)cc1.
What is the InChIKey of methyl 4-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate?
The InChIKey is LOOHUPAAPLMRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-27-20(26)14-7-9-15(10-8-14)22-17(24)12-18(25)23-16-6-2-4-13-5-3-11-21-19(13)16/h2-11H,12H2,1H3,(H,22,24)(H,23,25).
What are the key properties of methyl 4-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate?
methyl 4-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate has a molecular weight of 363.37 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate is sourced from PubChem (CID 108956372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).