3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid

C21H22Cl2N4O3 — CID 167396210

IUPAC3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid
SMILESC[C@H]1C[C@@H](COCCC(=O)O)N(c2cc(-n3ccnc3)c3ccc(Cl)c(Cl)c3n2)C1
InChIInChI=1S/C21H22Cl2N4O3/c1-13-8-14(11-30-7-4-19(28)29)27(10-13)18-9-17(26-6-5-24-12-26)15-2-3-16(22)20(23)21(15)25-18/h2-3,5-6,9,12-14H,4,7-8,10-11H2,1H3,(H,28,29)/t13-,14-/m0/s1
InChIKeyFQSARDIMDXVIOZ-KBPBESRZSA-N
MW449.34 g/mol
LogP4.43
Rot. Bonds7

About 3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid

3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid (PubChem CID 167396210) has the molecular formula C21H22Cl2N4O3 and a molecular weight of 449.34 g/mol. Its IUPAC name is 3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid
PubChem CID167396210
Molecular FormulaC21H22Cl2N4O3
Molecular Weight449.34 g/mol
Exact Mass448.11
IUPAC Name3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid
SMILESC[C@H]1C[C@@H](COCCC(=O)O)N(c2cc(-n3ccnc3)c3ccc(Cl)c(Cl)c3n2)C1
InChIInChI=1S/C21H22Cl2N4O3/c1-13-8-14(11-30-7-4-19(28)29)27(10-13)18-9-17(26-6-5-24-12-26)15-2-3-16(22)20(23)21(15)25-18/h2-3,5-6,9,12-14H,4,7-8,10-11H2,1H3,(H,28,29)/t13-,14-/m0/s1
InChIKeyFQSARDIMDXVIOZ-KBPBESRZSA-N
XLogP4.43
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-phenylpyrrolidin-2-yl]methoxy]propanoic acid
CID 162751215
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
(2S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidine-2-carboxylic acid
CID 162750282
3-[[2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methoxy]propanoic acid
CID 162750586
(2S,3S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid
CID 162750830
4-[(2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpyrrolidin-3-yl]butanoic acid
CID 174164773
3-[3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]propoxy]propanoic acid
CID 162750476
methyl (2S,5R)-3-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 167396014
3-[[1-(8-chloro-4-imidazol-1-yl-7-methoxyquinolin-2-yl)azepan-3-yl]methoxy]propanoic acid
CID 174165433
2-methylpropyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-5-oxopyrrolidin-2-yl]methoxy]propanoate
CID 162751437
7,8-dichloro-2-[(2S)-2-(2-diethoxyphosphorylethoxymethyl)pyrrolidin-1-yl]-4-imidazol-1-ylquinoline
CID 167396123

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid (CID 167396210) is 3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid is C[C@H]1C[C@@H](COCCC(=O)O)N(c2cc(-n3ccnc3)c3ccc(Cl)c(Cl)c3n2)C1.
What is the InChIKey of 3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid?
The InChIKey is FQSARDIMDXVIOZ-KBPBESRZSA-N. The full InChI is InChI=1S/C21H22Cl2N4O3/c1-13-8-14(11-30-7-4-19(28)29)27(10-13)18-9-17(26-6-5-24-12-26)15-2-3-16(22)20(23)21(15)25-18/h2-3,5-6,9,12-14H,4,7-8,10-11H2,1H3,(H,28,29)/t13-,14-/m0/s1.
What are the key properties of 3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid?
3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid has a molecular weight of 449.34 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 167396210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).