3-[[(2R)-1-[6-bromo-7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoic acid

C19H18BrCl2N5O3 — CID 169177421

IUPAC3-[[(2R)-1-[6-bromo-7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoic acid
SMILESO=C(O)CCOC[C@H]1CCCN1c1cc(-n2cncn2)c2cc(Br)c(Cl)c(Cl)c2n1
InChIInChI=1S/C19H18BrCl2N5O3/c20-13-6-12-14(27-10-23-9-24-27)7-15(25-19(12)18(22)17(13)21)26-4-1-2-11(26)8-30-5-3-16(28)29/h6-7,9-11H,1-5,8H2,(H,28,29)/t11-/m1/s1
InChIKeyHBPCFZVWCHJXKD-LLVKDONJSA-N
MW515.20 g/mol
LogP4.34
Rot. Bonds7

About 3-[[(2R)-1-[6-bromo-7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoic acid

3-[[(2R)-1-[6-bromo-7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoic acid (PubChem CID 169177421) has the molecular formula C19H18BrCl2N5O3 and a molecular weight of 515.20 g/mol. Its IUPAC name is 3-[[(2R)-1-[6-bromo-7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(2R)-1-[6-bromo-7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoic acid
PubChem CID169177421
Molecular FormulaC19H18BrCl2N5O3
Molecular Weight515.20 g/mol
Exact Mass513.00
IUPAC Name3-[[(2R)-1-[6-bromo-7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoic acid
SMILESO=C(O)CCOC[C@H]1CCCN1c1cc(-n2cncn2)c2cc(Br)c(Cl)c(Cl)c2n1
InChIInChI=1S/C19H18BrCl2N5O3/c20-13-6-12-14(27-10-23-9-24-27)7-15(25-19(12)18(22)17(13)21)26-4-1-2-11(26)8-30-5-3-16(28)29/h6-7,9-11H,1-5,8H2,(H,28,29)/t11-/m1/s1
InChIKeyHBPCFZVWCHJXKD-LLVKDONJSA-N
XLogP4.34
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.20
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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
6-bromo-7,8-dichloro-2-pyrrolidin-1-yl-4-(1,2,4-triazol-1-yl)quinoline
CID 170370295
3-[[(1S,3S,5S)-2-[7-bromo-6-chloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid
CID 170366817
3-[2-[(2R)-1-(6-bromo-7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]ethoxy]propanoic acid
CID 169177220
tert-butyl 3-[[(2S)-1-(4-bromo-7,8-dichloroquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoate
CID 169177507
methyl 3-[[(2S)-1-[7,8-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate
CID 162750744
tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate
CID 162751128
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
7,8-dichloro-2-[(2S)-2-(2-diethoxyphosphorylethoxymethyl)pyrrolidin-1-yl]-4-imidazol-1-ylquinoline
CID 167396123
tert-butyl 3-[[(2S)-1-[7-bromo-4-(1,3-oxazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate
CID 169177321
2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 167395997

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-[6-bromo-7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[(2R)-1-[6-bromo-7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoic acid (CID 169177421) is 3-[[(2R)-1-[6-bromo-7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[(2R)-1-[6-bromo-7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[(2R)-1-[6-bromo-7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoic acid is O=C(O)CCOC[C@H]1CCCN1c1cc(-n2cncn2)c2cc(Br)c(Cl)c(Cl)c2n1.
What is the InChIKey of 3-[[(2R)-1-[6-bromo-7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoic acid?
The InChIKey is HBPCFZVWCHJXKD-LLVKDONJSA-N. The full InChI is InChI=1S/C19H18BrCl2N5O3/c20-13-6-12-14(27-10-23-9-24-27)7-15(25-19(12)18(22)17(13)21)26-4-1-2-11(26)8-30-5-3-16(28)29/h6-7,9-11H,1-5,8H2,(H,28,29)/t11-/m1/s1.
What are the key properties of 3-[[(2R)-1-[6-bromo-7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoic acid?
3-[[(2R)-1-[6-bromo-7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoic acid has a molecular weight of 515.20 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-[6-bromo-7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 169177421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).