3-[[(2R,3S)-1-[7,8-dichloro-4-(1H-imidazol-3-ium-3-yl)quinolin-2-yl]-3-methoxypyrrolidin-2-yl]methoxy]propanoic acid

C21H23Cl2N4O4+ — CID 162749956

IUPAC3-[[(2R,3S)-1-[7,8-dichloro-4-(1H-imidazol-3-ium-3-yl)quinolin-2-yl]-3-methoxypyrrolidin-2-yl]methoxy]propanoic acid
SMILESCO[C@H]1CCN(c2cc(-[n+]3cc[nH]c3)c3ccc(Cl)c(Cl)c3n2)[C@@H]1COCCC(=O)O
InChIInChI=1S/C21H22Cl2N4O4/c1-30-17-4-7-27(16(17)11-31-9-5-19(28)29)18-10-15(26-8-6-24-12-26)13-2-3-14(22)20(23)21(13)25-18/h2-3,6,8,10,12,16-17H,4-5,7,9,11H2,1H3,(H,28,29)/p+1/t16-,17+/m1/s1
InChIKeyFNWTYOBEBNPQGG-SJORKVTESA-O
MW466.35 g/mol
LogP3.23
Rot. Bonds8

About 3-[[(2R,3S)-1-[7,8-dichloro-4-(1H-imidazol-3-ium-3-yl)quinolin-2-yl]-3-methoxypyrrolidin-2-yl]methoxy]propanoic acid

3-[[(2R,3S)-1-[7,8-dichloro-4-(1H-imidazol-3-ium-3-yl)quinolin-2-yl]-3-methoxypyrrolidin-2-yl]methoxy]propanoic acid (PubChem CID 162749956) has the molecular formula C21H23Cl2N4O4+ and a molecular weight of 466.35 g/mol. Its IUPAC name is 3-[[(2R,3S)-1-[7,8-dichloro-4-(1H-imidazol-3-ium-3-yl)quinolin-2-yl]-3-methoxypyrrolidin-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(2R,3S)-1-[7,8-dichloro-4-(1H-imidazol-3-ium-3-yl)quinolin-2-yl]-3-methoxypyrrolidin-2-yl]methoxy]propanoic acid
PubChem CID162749956
Molecular FormulaC21H23Cl2N4O4+
Molecular Weight466.35 g/mol
Exact Mass465.11
IUPAC Name3-[[(2R,3S)-1-[7,8-dichloro-4-(1H-imidazol-3-ium-3-yl)quinolin-2-yl]-3-methoxypyrrolidin-2-yl]methoxy]propanoic acid
SMILESCO[C@H]1CCN(c2cc(-[n+]3cc[nH]c3)c3ccc(Cl)c(Cl)c3n2)[C@@H]1COCCC(=O)O
InChIInChI=1S/C21H22Cl2N4O4/c1-30-17-4-7-27(16(17)11-31-9-5-19(28)29)18-10-15(26-8-6-24-12-26)13-2-3-14(22)20(23)21(13)25-18/h2-3,6,8,10,12,16-17H,4-5,7,9,11H2,1H3,(H,28,29)/p+1/t16-,17+/m1/s1
InChIKeyFNWTYOBEBNPQGG-SJORKVTESA-O
XLogP3.23
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.35
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid
CID 167396210
tert-butyl 3-[[(2S)-1-(4-bromo-7,8-dichloroquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoate
CID 169177507
3-[[(6S)-5-[7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-5-azaspiro[2.4]heptan-6-yl]methoxy]propanoic acid
CID 169177444
methyl 3-[[(2S)-1-[7,8-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate
CID 162750744
7,8-dichloro-2-piperidin-1-yl-4-(1H-pyrazol-4-yl)quinoline;3-methoxypropanoic acid
CID 162751331
3-[[(2S)-4-cyclohexyl-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoic acid
CID 174164762
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
tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate
CID 162751128
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
3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2,3-dihydroindol-2-yl]methoxy]propanoic acid
CID 162749971
methyl 3-[[(2S)-4-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]morpholin-2-yl]methoxy]propanoate
CID 162750347

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S)-1-[7,8-dichloro-4-(1H-imidazol-3-ium-3-yl)quinolin-2-yl]-3-methoxypyrrolidin-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[(2R,3S)-1-[7,8-dichloro-4-(1H-imidazol-3-ium-3-yl)quinolin-2-yl]-3-methoxypyrrolidin-2-yl]methoxy]propanoic acid (CID 162749956) is 3-[[(2R,3S)-1-[7,8-dichloro-4-(1H-imidazol-3-ium-3-yl)quinolin-2-yl]-3-methoxypyrrolidin-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[(2R,3S)-1-[7,8-dichloro-4-(1H-imidazol-3-ium-3-yl)quinolin-2-yl]-3-methoxypyrrolidin-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[(2R,3S)-1-[7,8-dichloro-4-(1H-imidazol-3-ium-3-yl)quinolin-2-yl]-3-methoxypyrrolidin-2-yl]methoxy]propanoic acid is CO[C@H]1CCN(c2cc(-[n+]3cc[nH]c3)c3ccc(Cl)c(Cl)c3n2)[C@@H]1COCCC(=O)O.
What is the InChIKey of 3-[[(2R,3S)-1-[7,8-dichloro-4-(1H-imidazol-3-ium-3-yl)quinolin-2-yl]-3-methoxypyrrolidin-2-yl]methoxy]propanoic acid?
The InChIKey is FNWTYOBEBNPQGG-SJORKVTESA-O. The full InChI is InChI=1S/C21H22Cl2N4O4/c1-30-17-4-7-27(16(17)11-31-9-5-19(28)29)18-10-15(26-8-6-24-12-26)13-2-3-14(22)20(23)21(13)25-18/h2-3,6,8,10,12,16-17H,4-5,7,9,11H2,1H3,(H,28,29)/p+1/t16-,17+/m1/s1.
What are the key properties of 3-[[(2R,3S)-1-[7,8-dichloro-4-(1H-imidazol-3-ium-3-yl)quinolin-2-yl]-3-methoxypyrrolidin-2-yl]methoxy]propanoic acid?
3-[[(2R,3S)-1-[7,8-dichloro-4-(1H-imidazol-3-ium-3-yl)quinolin-2-yl]-3-methoxypyrrolidin-2-yl]methoxy]propanoic acid has a molecular weight of 466.35 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S)-1-[7,8-dichloro-4-(1H-imidazol-3-ium-3-yl)quinolin-2-yl]-3-methoxypyrrolidin-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 162749956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).