(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid

C26H27FN2O4 — CID 53234835

IUPAC(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCN(c1ccc(F)cc1)c1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C2CC2)nc2ccccc12
InChIInChI=1S/C26H27FN2O4/c1-29(18-10-8-17(27)9-11-18)26-21-4-2-3-5-23(21)28-25(16-6-7-16)22(26)13-12-19(30)14-20(31)15-24(32)33/h2-5,8-13,16,19-20,30-31H,6-7,14-15H2,1H3,(H,32,33)/b13-12+/t19-,20-/m1/s1
InChIKeyMGTBJBNOTADIJA-OKLSWEBGSA-N
MW450.51 g/mol
LogP4.62
Rot. Bonds9

About (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid

(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 53234835) has the molecular formula C26H27FN2O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID53234835
Molecular FormulaC26H27FN2O4
Molecular Weight450.51 g/mol
Exact Mass450.20
IUPAC Name(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCN(c1ccc(F)cc1)c1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C2CC2)nc2ccccc12
InChIInChI=1S/C26H27FN2O4/c1-29(18-10-8-17(27)9-11-18)26-21-4-2-3-5-23(21)28-25(16-6-7-16)22(26)13-12-19(30)14-20(31)15-24(32)33/h2-5,8-13,16,19-20,30-31H,6-7,14-15H2,1H3,(H,32,33)/b13-12+/t19-,20-/m1/s1
InChIKeyMGTBJBNOTADIJA-OKLSWEBGSA-N
XLogP4.62
TPSA93.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

calcium bis((E,3R,5S)-7-[2-cyclopropyl-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate)
CID 53234832
(Z,3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 100942119
(E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 6366718
calcium;(E,3R,5R)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 173005876
tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 53234287
tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 53234286
(E,3R,5S)-7-[2-cyclopropyl-4-(3-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 163202544
ethyl (Z,3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 97041538
(3R,5S)-7-[2-cyclopropyl-4-(4-hydroxyphenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 136652607
(3R,5S)-7-[2-cycloprop-2-en-1-yl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 91592169
calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3S,5S)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol
CID 159019647
calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;bis((E,3S,5S)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol)
CID 158223348

Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid (CID 53234835) is (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid is CN(c1ccc(F)cc1)c1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C2CC2)nc2ccccc12.
What is the InChIKey of (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is MGTBJBNOTADIJA-OKLSWEBGSA-N. The full InChI is InChI=1S/C26H27FN2O4/c1-29(18-10-8-17(27)9-11-18)26-21-4-2-3-5-23(21)28-25(16-6-7-16)22(26)13-12-19(30)14-20(31)15-24(32)33/h2-5,8-13,16,19-20,30-31H,6-7,14-15H2,1H3,(H,32,33)/b13-12+/t19-,20-/m1/s1.
What are the key properties of (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 450.51 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 53234835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).