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

C16H14Cl2N4O2 — CID 162750197

IUPAC(3S)-3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]butanoic acid
SMILESC[C@@H](CC(=O)O)Nc1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C16H14Cl2N4O2/c1-9(6-14(23)24)20-13-7-12(22-5-4-19-8-22)10-2-3-11(17)15(18)16(10)21-13/h2-5,7-9H,6H2,1H3,(H,20,21)(H,23,24)/t9-/m0/s1
InChIKeyXBIRLTIXFKODIU-VIFPVBQESA-N
MW365.22 g/mol
LogP4.00
Rot. Bonds5

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

(3S)-3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]butanoic acid (PubChem CID 162750197) has the molecular formula C16H14Cl2N4O2 and a molecular weight of 365.22 g/mol. Its IUPAC name is (3S)-3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]butanoic acid
PubChem CID162750197
Molecular FormulaC16H14Cl2N4O2
Molecular Weight365.22 g/mol
Exact Mass364.05
IUPAC Name(3S)-3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]butanoic acid
SMILESC[C@@H](CC(=O)O)Nc1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C16H14Cl2N4O2/c1-9(6-14(23)24)20-13-7-12(22-5-4-19-8-22)10-2-3-11(17)15(18)16(10)21-13/h2-5,7-9H,6H2,1H3,(H,20,21)(H,23,24)/t9-/m0/s1
InChIKeyXBIRLTIXFKODIU-VIFPVBQESA-N
XLogP4.00
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]butanoic acid with MolForge

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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
ethyl 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]-4-methylsulfonylbutanoate
CID 162749940
3-[3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]propoxy]propanoic acid
CID 162750476
2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]ethylphosphonic acid
CID 162750991
1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrole-2-carboxylic acid
CID 162751524
2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidine-2-carbonyl]amino]acetic acid
CID 162750903
4-[(2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpyrrolidin-3-yl]butanoic acid
CID 174164773
(2S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidine-2-carboxylic acid
CID 162750282
1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylic acid
CID 175441445
(2S,3S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid
CID 162750830
2-[[2-[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]acetyl]amino]-2-methylpropanoic acid
CID 162750864

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]butanoic acid?
The IUPAC name of (3S)-3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]butanoic acid (CID 162750197) is (3S)-3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]butanoic acid.
What is the SMILES notation for (3S)-3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]butanoic acid?
The canonical SMILES for (3S)-3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]butanoic acid is C[C@@H](CC(=O)O)Nc1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1.
What is the InChIKey of (3S)-3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]butanoic acid?
The InChIKey is XBIRLTIXFKODIU-VIFPVBQESA-N. The full InChI is InChI=1S/C16H14Cl2N4O2/c1-9(6-14(23)24)20-13-7-12(22-5-4-19-8-22)10-2-3-11(17)15(18)16(10)21-13/h2-5,7-9H,6H2,1H3,(H,20,21)(H,23,24)/t9-/m0/s1.
What are the key properties of (3S)-3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]butanoic acid?
(3S)-3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]butanoic acid has a molecular weight of 365.22 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]butanoic acid is sourced from PubChem (CID 162750197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).