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

C25H25NO5 — CID 136652607

IUPAC(3R,5S)-7-[2-cyclopropyl-4-(4-hydroxyphenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESO=C(O)C[C@H](O)C[C@H](O)C=Cc1c(C2CC2)nc2ccccc2c1-c1ccc(O)cc1
InChIInChI=1S/C25H25NO5/c27-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)26-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,27-29H,5-6,13-14H2,(H,30,31)/t18-,19-/m1/s1
InChIKeyBAZXCMHADGFXPO-RTBURBONSA-N
MW419.48 g/mol
LogP4.08
Rot. Bonds8

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

(3R,5S)-7-[2-cyclopropyl-4-(4-hydroxyphenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 136652607) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is (3R,5S)-7-[2-cyclopropyl-4-(4-hydroxyphenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(3R,5S)-7-[2-cyclopropyl-4-(4-hydroxyphenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID136652607
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name(3R,5S)-7-[2-cyclopropyl-4-(4-hydroxyphenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESO=C(O)C[C@H](O)C[C@H](O)C=Cc1c(C2CC2)nc2ccccc2c1-c1ccc(O)cc1
InChIInChI=1S/C25H25NO5/c27-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)26-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,27-29H,5-6,13-14H2,(H,30,31)/t18-,19-/m1/s1
InChIKeyBAZXCMHADGFXPO-RTBURBONSA-N
XLogP4.08
TPSA110.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(E,3R,5S)-7-[2-cyclopropyl-4-(3-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 163202544
7-(6-chloro-2-cyclopropyl-4-phenylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid
CID 54119295
(3R,5S)-7-[2-cycloprop-2-en-1-yl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 91592169
bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 158092858
7-[2-cyclopropyl-4-(4-methylphenyl)quinolin-3-yl]-5-hydroxy-3-nitrosohept-6-enoic acid
CID 123479342
ethyl (Z,3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 97041538
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
(E)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol
CID 22412416

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-[2-cyclopropyl-4-(4-hydroxyphenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (3R,5S)-7-[2-cyclopropyl-4-(4-hydroxyphenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid (CID 136652607) is (3R,5S)-7-[2-cyclopropyl-4-(4-hydroxyphenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (3R,5S)-7-[2-cyclopropyl-4-(4-hydroxyphenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (3R,5S)-7-[2-cyclopropyl-4-(4-hydroxyphenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid is O=C(O)C[C@H](O)C[C@H](O)C=Cc1c(C2CC2)nc2ccccc2c1-c1ccc(O)cc1.
What is the InChIKey of (3R,5S)-7-[2-cyclopropyl-4-(4-hydroxyphenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is BAZXCMHADGFXPO-RTBURBONSA-N. The full InChI is InChI=1S/C25H25NO5/c27-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)26-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,27-29H,5-6,13-14H2,(H,30,31)/t18-,19-/m1/s1.
What are the key properties of (3R,5S)-7-[2-cyclopropyl-4-(4-hydroxyphenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
(3R,5S)-7-[2-cyclopropyl-4-(4-hydroxyphenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 419.48 g/mol, XLogP of 4.08, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-[2-cyclopropyl-4-(4-hydroxyphenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 136652607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).