3-[[2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methoxy]propanoic acid

C21H20Cl2N4O3 — CID 162750586

IUPAC3-[[2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methoxy]propanoic acid
SMILESO=C(O)CCOCC12CC(CN1c1cc(-n3ccnc3)c3ccc(Cl)c(Cl)c3n1)C2
InChIInChI=1S/C21H20Cl2N4O3/c22-15-2-1-14-16(26-5-4-24-12-26)7-17(25-20(14)19(15)23)27-10-13-8-21(27,9-13)11-30-6-3-18(28)29/h1-2,4-5,7,12-13H,3,6,8-11H2,(H,28,29)
InChIKeyXCVIMTMAUPGARY-UHFFFAOYSA-N
MW447.32 g/mol
LogP4.19
Rot. Bonds7

About 3-[[2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methoxy]propanoic acid

3-[[2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methoxy]propanoic acid (PubChem CID 162750586) has the molecular formula C21H20Cl2N4O3 and a molecular weight of 447.32 g/mol. Its IUPAC name is 3-[[2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methoxy]propanoic acid
PubChem CID162750586
Molecular FormulaC21H20Cl2N4O3
Molecular Weight447.32 g/mol
Exact Mass446.09
IUPAC Name3-[[2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methoxy]propanoic acid
SMILESO=C(O)CCOCC12CC(CN1c1cc(-n3ccnc3)c3ccc(Cl)c(Cl)c3n1)C2
InChIInChI=1S/C21H20Cl2N4O3/c22-15-2-1-14-16(26-5-4-24-12-26)7-17(25-20(14)19(15)23)27-10-13-8-21(27,9-13)11-30-6-3-18(28)29/h1-2,4-5,7,12-13H,3,6,8-11H2,(H,28,29)
InChIKeyXCVIMTMAUPGARY-UHFFFAOYSA-N
XLogP4.19
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 54.19
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-methylpyrrolidin-2-yl]methoxy]propanoic acid
CID 167396210
3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-phenylpyrrolidin-2-yl]methoxy]propanoic acid
CID 162751215
3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2,3-dihydroindol-2-yl]methoxy]propanoic acid
CID 162749971
3-[[(2S)-4-cyclohexyl-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoic acid
CID 174164762
3-[3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]propoxy]propanoic acid
CID 162750476
4-[(2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpyrrolidin-3-yl]butanoic acid
CID 174164773
1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylic acid
CID 175441445
3-[[1-(8-chloro-4-imidazol-1-yl-7-methoxyquinolin-2-yl)azepan-3-yl]methoxy]propanoic acid
CID 174165433
(2S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidine-2-carboxylic acid
CID 162750282
methyl (2S,5R)-3-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 167396014
(2S,3S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid
CID 162750830
(1S,3S,5S)-2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 167396008

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methoxy]propanoic acid (CID 162750586) is 3-[[2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methoxy]propanoic acid is O=C(O)CCOCC12CC(CN1c1cc(-n3ccnc3)c3ccc(Cl)c(Cl)c3n1)C2.
What is the InChIKey of 3-[[2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methoxy]propanoic acid?
The InChIKey is XCVIMTMAUPGARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O3/c22-15-2-1-14-16(26-5-4-24-12-26)7-17(25-20(14)19(15)23)27-10-13-8-21(27,9-13)11-30-6-3-18(28)29/h1-2,4-5,7,12-13H,3,6,8-11H2,(H,28,29).
What are the key properties of 3-[[2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methoxy]propanoic acid?
3-[[2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methoxy]propanoic acid has a molecular weight of 447.32 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methoxy]propanoic acid is sourced from PubChem (CID 162750586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).