(3S)-1-[4-(4-fluoro-3-methylphenyl)-8-hydroxy-3-propan-2-ylquinolin-2-yl]pyrrolidine-3-carboxylic acid

C24H25FN2O3 — CID 156880389

IUPAC(3S)-1-[4-(4-fluoro-3-methylphenyl)-8-hydroxy-3-propan-2-ylquinolin-2-yl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(-c2c(C(C)C)c(N3CC[C@H](C(=O)O)C3)nc3c(O)cccc23)ccc1F
InChIInChI=1S/C24H25FN2O3/c1-13(2)20-21(15-7-8-18(25)14(3)11-15)17-5-4-6-19(28)22(17)26-23(20)27-10-9-16(12-27)24(29)30/h4-8,11,13,16,28H,9-10,12H2,1-3H3,(H,29,30)/t16-/m0/s1
InChIKeyTVVKFCMBZJXULW-INIZCTEOSA-N
MW408.47 g/mol
LogP5.09
Rot. Bonds4

About (3S)-1-[4-(4-fluoro-3-methylphenyl)-8-hydroxy-3-propan-2-ylquinolin-2-yl]pyrrolidine-3-carboxylic acid

(3S)-1-[4-(4-fluoro-3-methylphenyl)-8-hydroxy-3-propan-2-ylquinolin-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 156880389) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is (3S)-1-[4-(4-fluoro-3-methylphenyl)-8-hydroxy-3-propan-2-ylquinolin-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-(4-fluoro-3-methylphenyl)-8-hydroxy-3-propan-2-ylquinolin-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID156880389
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name(3S)-1-[4-(4-fluoro-3-methylphenyl)-8-hydroxy-3-propan-2-ylquinolin-2-yl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(-c2c(C(C)C)c(N3CC[C@H](C(=O)O)C3)nc3c(O)cccc23)ccc1F
InChIInChI=1S/C24H25FN2O3/c1-13(2)20-21(15-7-8-18(25)14(3)11-15)17-5-4-6-19(28)22(17)26-23(20)27-10-9-16(12-27)24(29)30/h4-8,11,13,16,28H,9-10,12H2,1-3H3,(H,29,30)/t16-/m0/s1
InChIKeyTVVKFCMBZJXULW-INIZCTEOSA-N
XLogP5.09
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.47
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(4-fluoro-3-methylphenyl)-8-hydroxy-3-propan-2-ylquinolin-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-(4-fluoro-3-methylphenyl)-8-hydroxy-3-propan-2-ylquinolin-2-yl]pyrrolidine-3-carboxylic acid (CID 156880389) is (3S)-1-[4-(4-fluoro-3-methylphenyl)-8-hydroxy-3-propan-2-ylquinolin-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-(4-fluoro-3-methylphenyl)-8-hydroxy-3-propan-2-ylquinolin-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-(4-fluoro-3-methylphenyl)-8-hydroxy-3-propan-2-ylquinolin-2-yl]pyrrolidine-3-carboxylic acid is Cc1cc(-c2c(C(C)C)c(N3CC[C@H](C(=O)O)C3)nc3c(O)cccc23)ccc1F.
What is the InChIKey of (3S)-1-[4-(4-fluoro-3-methylphenyl)-8-hydroxy-3-propan-2-ylquinolin-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is TVVKFCMBZJXULW-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25FN2O3/c1-13(2)20-21(15-7-8-18(25)14(3)11-15)17-5-4-6-19(28)22(17)26-23(20)27-10-9-16(12-27)24(29)30/h4-8,11,13,16,28H,9-10,12H2,1-3H3,(H,29,30)/t16-/m0/s1.
What are the key properties of (3S)-1-[4-(4-fluoro-3-methylphenyl)-8-hydroxy-3-propan-2-ylquinolin-2-yl]pyrrolidine-3-carboxylic acid?
(3S)-1-[4-(4-fluoro-3-methylphenyl)-8-hydroxy-3-propan-2-ylquinolin-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 408.47 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(4-fluoro-3-methylphenyl)-8-hydroxy-3-propan-2-ylquinolin-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 156880389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).