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

C20H17N3O4 — CID 108956340

IUPACmethyl 3-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(=O)Nc2cccc3cccnc23)c1
InChIInChI=1S/C20H17N3O4/c1-27-20(26)14-6-2-8-15(11-14)22-17(24)12-18(25)23-16-9-3-5-13-7-4-10-21-19(13)16/h2-11H,12H2,1H3,(H,22,24)(H,23,25)
InChIKeyNCXLVNKDLWUBQO-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.99
Rot. Bonds5

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

methyl 3-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate (PubChem CID 108956340) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is methyl 3-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate
PubChem CID108956340
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Namemethyl 3-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(=O)Nc2cccc3cccnc23)c1
InChIInChI=1S/C20H17N3O4/c1-27-20(26)14-6-2-8-15(11-14)22-17(24)12-18(25)23-16-9-3-5-13-7-4-10-21-19(13)16/h2-11H,12H2,1H3,(H,22,24)(H,23,25)
InChIKeyNCXLVNKDLWUBQO-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'}

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Related Compounds

methyl 4-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate
CID 108956372
2-[(3-acetylphenyl)carbamoylamino]-N-quinolin-8-ylacetamide
CID 52842232
N-quinolin-8-yl-N'-(3,4,5-trimethoxyphenyl)propanediamide
CID 108956737
N'-quinolin-8-yl-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 108956077
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
N-(4-tert-butylphenyl)-N'-quinolin-8-ylpropanediamide
CID 108954735
methyl 3-[(2-quinolin-6-yloxyacetyl)amino]benzoate
CID 112978710
methyl 4-oxo-4-(quinolin-8-ylamino)butanoate
CID 47150813
N-(3-acetylphenyl)-2-quinolin-8-yloxyacetamide
CID 2595236
ethyl 2-[[3-(3-methoxycarbonylanilino)-3-oxopropanoyl]amino]benzoate
CID 108956352
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-[[3-(4-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108955199

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate (CID 108956340) is methyl 3-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CC(=O)Nc2cccc3cccnc23)c1.
What is the InChIKey of methyl 3-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate?
The InChIKey is NCXLVNKDLWUBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-27-20(26)14-6-2-8-15(11-14)22-17(24)12-18(25)23-16-9-3-5-13-7-4-10-21-19(13)16/h2-11H,12H2,1H3,(H,22,24)(H,23,25).
What are the key properties of methyl 3-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate?
methyl 3-[[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 3-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate is sourced from PubChem (CID 108956340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).