3-[3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]propoxy]propanoic acid

C18H18Cl2N4O3 — CID 162750476

IUPAC3-[3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]propoxy]propanoic acid
SMILESO=C(O)CCOCCCNc1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C18H18Cl2N4O3/c19-13-3-2-12-14(24-7-6-21-11-24)10-15(23-18(12)17(13)20)22-5-1-8-27-9-4-16(25)26/h2-3,6-7,10-11H,1,4-5,8-9H2,(H,22,23)(H,25,26)
InChIKeyAOOQNBAOGYFTOJ-UHFFFAOYSA-N
MW409.27 g/mol
LogP4.02
Rot. Bonds9

About 3-[3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]propoxy]propanoic acid

3-[3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]propoxy]propanoic acid (PubChem CID 162750476) has the molecular formula C18H18Cl2N4O3 and a molecular weight of 409.27 g/mol. Its IUPAC name is 3-[3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]propoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]propoxy]propanoic acid
PubChem CID162750476
Molecular FormulaC18H18Cl2N4O3
Molecular Weight409.27 g/mol
Exact Mass408.08
IUPAC Name3-[3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]propoxy]propanoic acid
SMILESO=C(O)CCOCCCNc1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C18H18Cl2N4O3/c19-13-3-2-12-14(24-7-6-21-11-24)10-15(23-18(12)17(13)20)22-5-1-8-27-9-4-16(25)26/h2-3,6-7,10-11H,1,4-5,8-9H2,(H,22,23)(H,25,26)
InChIKeyAOOQNBAOGYFTOJ-UHFFFAOYSA-N
XLogP4.02
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]hexanoic acid
CID 162751052
7-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]heptanoic acid
CID 162751495
2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]ethylphosphonic acid
CID 162750991
(3S)-3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]butanoic acid
CID 162750197
3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid
CID 167396210
3-[[2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methoxy]propanoic acid
CID 162750586
3-[[(2S)-4-cyclohexyl-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoic acid
CID 174164762
3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2,3-dihydroindol-2-yl]methoxy]propanoic acid
CID 162749971
3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-phenylpyrrolidin-2-yl]methoxy]propanoic acid
CID 162751215
4-[(2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpyrrolidin-3-yl]butanoic acid
CID 174164773
ethyl 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]-4-methylsulfonylbutanoate
CID 162749940
methyl (2R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]pyrrolidine-2-carboxylate
CID 175441454

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]propoxy]propanoic acid?
The IUPAC name of 3-[3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]propoxy]propanoic acid (CID 162750476) is 3-[3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]propoxy]propanoic acid.
What is the SMILES notation for 3-[3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]propoxy]propanoic acid?
The canonical SMILES for 3-[3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]propoxy]propanoic acid is O=C(O)CCOCCCNc1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1.
What is the InChIKey of 3-[3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]propoxy]propanoic acid?
The InChIKey is AOOQNBAOGYFTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O3/c19-13-3-2-12-14(24-7-6-21-11-24)10-15(23-18(12)17(13)20)22-5-1-8-27-9-4-16(25)26/h2-3,6-7,10-11H,1,4-5,8-9H2,(H,22,23)(H,25,26).
What are the key properties of 3-[3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]propoxy]propanoic acid?
3-[3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]propoxy]propanoic acid has a molecular weight of 409.27 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]propoxy]propanoic acid is sourced from PubChem (CID 162750476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).