1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid

C25H25FN2O4 — CID 166773148

IUPAC1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2nc3cc(O)ccc3c(-c3ccc(F)cc3)c2C2CCOCC2)C1
InChIInChI=1S/C25H25FN2O4/c26-18-3-1-15(2-4-18)22-20-6-5-19(29)13-21(20)27-24(23(22)16-8-11-32-12-9-16)28-10-7-17(14-28)25(30)31/h1-6,13,16-17,29H,7-12,14H2,(H,30,31)
InChIKeyXGRUJWHZJWZJOQ-UHFFFAOYSA-N
MW436.48 g/mol
LogP4.55
Rot. Bonds4

About 1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid

1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 166773148) has the molecular formula C25H25FN2O4 and a molecular weight of 436.48 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID166773148
Molecular FormulaC25H25FN2O4
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC Name1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2nc3cc(O)ccc3c(-c3ccc(F)cc3)c2C2CCOCC2)C1
InChIInChI=1S/C25H25FN2O4/c26-18-3-1-15(2-4-18)22-20-6-5-19(29)13-21(20)27-24(23(22)16-8-11-32-12-9-16)28-10-7-17(14-28)25(30)31/h1-6,13,16-17,29H,7-12,14H2,(H,30,31)
InChIKeyXGRUJWHZJWZJOQ-UHFFFAOYSA-N
XLogP4.55
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[Cyclopentyl(methyl)amino]piperidin-1-yl]-4-methylquinolin-7-ol
CID 5307341
CID 2998399
CID 2998399
4-Methyl-2-morpholin-4-ylquinolin-7-ol
CID 5307155
2-[4-(2-Fluorophenyl)piperazin-1-yl]-4-methylquinolin-7-ol
CID 135544635
2-[(4-Fluorophenyl)methylamino]-4-methylquinolin-7-ol
CID 135609781
2-[Benzyl(methyl)amino]-4-methylquinolin-7-ol
CID 135522122
2-[4-(4-Fluorophenyl)piperazin-1-yl]-4-methylquinolin-7-ol
CID 135476889
4-Methyl-2-(4-methylpiperidin-1-yl)quinolin-7-ol
CID 135857460
Ethyl 1-[6-(3-fluoro-4-methoxy-phenyl)-2-quinolyl]piperidine-4-carboxylate
CID 156537965
1-[6-(3-Fluoro-4-isopropoxy-phenyl)-2-quinolyl]piperidine-4-carboxylic acid
CID 156558578
CID 135544636
CID 135544636
4-Methyl-2-{4-[3-(trifluoromethyl)phenyl]piperazino}-7-quinolinol
CID 135609782

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid (CID 166773148) is 1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(c2nc3cc(O)ccc3c(-c3ccc(F)cc3)c2C2CCOCC2)C1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is XGRUJWHZJWZJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O4/c26-18-3-1-15(2-4-18)22-20-6-5-19(29)13-21(20)27-24(23(22)16-8-11-32-12-9-16)28-10-7-17(14-28)25(30)31/h1-6,13,16-17,29H,7-12,14H2,(H,30,31).
What are the key properties of 1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid?
1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 436.48 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166773148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).