3-[(3-cyano-8-methoxyquinolin-2-yl)amino]propanoic acid

C14H13N3O3 — CID 82233585

IUPAC3-[(3-cyano-8-methoxyquinolin-2-yl)amino]propanoic acid
SMILESCOc1cccc2cc(C#N)c(NCCC(=O)O)nc12
InChIInChI=1S/C14H13N3O3/c1-20-11-4-2-3-9-7-10(8-15)14(17-13(9)11)16-6-5-12(18)19/h2-4,7H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyXDAKVDCMMMLHPB-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.00
Rot. Bonds5

About 3-[(3-cyano-8-methoxyquinolin-2-yl)amino]propanoic acid

3-[(3-cyano-8-methoxyquinolin-2-yl)amino]propanoic acid (PubChem CID 82233585) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 3-[(3-cyano-8-methoxyquinolin-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-cyano-8-methoxyquinolin-2-yl)amino]propanoic acid
PubChem CID82233585
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name3-[(3-cyano-8-methoxyquinolin-2-yl)amino]propanoic acid
SMILESCOc1cccc2cc(C#N)c(NCCC(=O)O)nc12
InChIInChI=1S/C14H13N3O3/c1-20-11-4-2-3-9-7-10(8-15)14(17-13(9)11)16-6-5-12(18)19/h2-4,7H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyXDAKVDCMMMLHPB-UHFFFAOYSA-N
XLogP2.00
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(3-cyano-8-methylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide
CID 3297060
1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-1-(4-fluorophenyl)urea
CID 45076687
N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]furan-2-carboxamide
CID 3513318
N-(3-cyano-8-methoxy-5-phenylquinolin-2-yl)-2-methoxyacetamide
CID 86049109
3-[(5-cyanoisoquinolin-1-yl)amino]propanoic acid
CID 82570969
4-[(8-methoxyisoquinolin-1-yl)amino]butanoic acid
CID 82571358
1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-fluorophenyl)urea
CID 43813654
2-methoxy-8-phenylmethoxyquinoline-3-carbonitrile
CID 126622166
8-methyl-2-(methylamino)quinoline-3-carbonitrile
CID 84619490
2-amino-8-methoxyquinoline-3-carboxylic acid
CID 84622747
4-[(5-cyano-3-methoxy-2-pyridinyl)amino]-4-oxobutanoic acid
CID 123668333
methyl 3-[(3-cyano-2-pyridinyl)amino]propanoate
CID 55028439

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-8-methoxyquinolin-2-yl)amino]propanoic acid?
The IUPAC name of 3-[(3-cyano-8-methoxyquinolin-2-yl)amino]propanoic acid (CID 82233585) is 3-[(3-cyano-8-methoxyquinolin-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(3-cyano-8-methoxyquinolin-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[(3-cyano-8-methoxyquinolin-2-yl)amino]propanoic acid is COc1cccc2cc(C#N)c(NCCC(=O)O)nc12.
What is the InChIKey of 3-[(3-cyano-8-methoxyquinolin-2-yl)amino]propanoic acid?
The InChIKey is XDAKVDCMMMLHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-20-11-4-2-3-9-7-10(8-15)14(17-13(9)11)16-6-5-12(18)19/h2-4,7H,5-6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[(3-cyano-8-methoxyquinolin-2-yl)amino]propanoic acid?
3-[(3-cyano-8-methoxyquinolin-2-yl)amino]propanoic acid has a molecular weight of 271.28 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-8-methoxyquinolin-2-yl)amino]propanoic acid is sourced from PubChem (CID 82233585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).