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

C25H25FN2O4 — CID 156879970

IUPAC(3S)-1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(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)/t17-/m0/s1
InChIKeyXGRUJWHZJWZJOQ-KRWDZBQOSA-N
MW436.48 g/mol
LogP4.55
Rot. Bonds4

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

(3S)-1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 156879970) has the molecular formula C25H25FN2O4 and a molecular weight of 436.48 g/mol. Its IUPAC name is (3S)-1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID156879970
Molecular FormulaC25H25FN2O4
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC Name(3S)-1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(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)/t17-/m0/s1
InChIKeyXGRUJWHZJWZJOQ-KRWDZBQOSA-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

1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid
CID 166773148
(3R)-1-[4-(4-fluorophenyl)-3-(oxan-4-yl)-7-phenylmethoxyquinolin-2-yl]-2-methylpyrrolidine-3-carboxylic acid
CID 166773221
1-(6-fluoro-1H-benzimidazol-2-yl)piperidine-4-carboxylic acid
CID 84614259
(3S)-1-[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]pyrrolidine-3-carboxylic acid
CID 71113836
(2S)-2-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]amino]-3-hydroxy-2-methylpropanal
CID 166778786
1-(1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid
CID 120963990
1-(6-fluoro-1-methylbenzimidazol-2-yl)pyrrolidine-3-carboxylic acid
CID 122048394
(3S)-1-(2,5-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 155285048
7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde
CID 156879488
(3R)-1-[4-chloro-3-(4-fluorophenyl)phenyl]pyrrolidine-3-carboxylic acid
CID 118058318
7-fluoro-2-(oxolan-3-yl)quinoline-4-carboxylic acid
CID 113483500
1-(6-hydroxyquinazolin-2-yl)piperidine-4-carboxylic acid
CID 57407163

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid (CID 156879970) is (3S)-1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(c2nc3cc(O)ccc3c(-c3ccc(F)cc3)c2C2CCOCC2)C1.
What is the InChIKey of (3S)-1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is XGRUJWHZJWZJOQ-KRWDZBQOSA-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)/t17-/m0/s1.
What are the key properties of (3S)-1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid?
(3S)-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 (3S)-1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 156879970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).