4-[[8-(2-methoxy-2-oxoethoxy)quinolin-5-yl]carbamoylamino]butanoic acid

C17H19N3O6 — CID 122087193

IUPAC4-[[8-(2-methoxy-2-oxoethoxy)quinolin-5-yl]carbamoylamino]butanoic acid
SMILESCOC(=O)COc1ccc(NC(=O)NCCCC(=O)O)c2cccnc12
InChIInChI=1S/C17H19N3O6/c1-25-15(23)10-26-13-7-6-12(11-4-2-8-18-16(11)13)20-17(24)19-9-3-5-14(21)22/h2,4,6-8H,3,5,9-10H2,1H3,(H,21,22)(H2,19,20,24)
InChIKeyXURCQYKLWLKOGH-UHFFFAOYSA-N
MW361.35 g/mol
LogP1.77
Rot. Bonds8

About 4-[[8-(2-methoxy-2-oxoethoxy)quinolin-5-yl]carbamoylamino]butanoic acid

4-[[8-(2-methoxy-2-oxoethoxy)quinolin-5-yl]carbamoylamino]butanoic acid (PubChem CID 122087193) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is 4-[[8-(2-methoxy-2-oxoethoxy)quinolin-5-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[8-(2-methoxy-2-oxoethoxy)quinolin-5-yl]carbamoylamino]butanoic acid
PubChem CID122087193
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Name4-[[8-(2-methoxy-2-oxoethoxy)quinolin-5-yl]carbamoylamino]butanoic acid
SMILESCOC(=O)COc1ccc(NC(=O)NCCCC(=O)O)c2cccnc12
InChIInChI=1S/C17H19N3O6/c1-25-15(23)10-26-13-7-6-12(11-4-2-8-18-16(11)13)20-17(24)19-9-3-5-14(21)22/h2,4,6-8H,3,5,9-10H2,1H3,(H,21,22)(H2,19,20,24)
InChIKeyXURCQYKLWLKOGH-UHFFFAOYSA-N
XLogP1.77
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[8-(2-methoxy-2-oxoethoxy)quinolin-5-yl]carbamoylamino]butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[8-(2-methoxy-2-oxoethoxy)quinolin-5-yl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[8-(2-methoxy-2-oxoethoxy)quinolin-5-yl]carbamoylamino]butanoic acid (CID 122087193) is 4-[[8-(2-methoxy-2-oxoethoxy)quinolin-5-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[8-(2-methoxy-2-oxoethoxy)quinolin-5-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[8-(2-methoxy-2-oxoethoxy)quinolin-5-yl]carbamoylamino]butanoic acid is COC(=O)COc1ccc(NC(=O)NCCCC(=O)O)c2cccnc12.
What is the InChIKey of 4-[[8-(2-methoxy-2-oxoethoxy)quinolin-5-yl]carbamoylamino]butanoic acid?
The InChIKey is XURCQYKLWLKOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6/c1-25-15(23)10-26-13-7-6-12(11-4-2-8-18-16(11)13)20-17(24)19-9-3-5-14(21)22/h2,4,6-8H,3,5,9-10H2,1H3,(H,21,22)(H2,19,20,24).
What are the key properties of 4-[[8-(2-methoxy-2-oxoethoxy)quinolin-5-yl]carbamoylamino]butanoic acid?
4-[[8-(2-methoxy-2-oxoethoxy)quinolin-5-yl]carbamoylamino]butanoic acid has a molecular weight of 361.35 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(2-methoxy-2-oxoethoxy)quinolin-5-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122087193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).