7-[2-cyclopropyl-4-(4-methylphenyl)quinolin-3-yl]-5-hydroxy-3-nitrosohept-6-enoic acid

C26H26N2O4 — CID 123479342

IUPAC7-[2-cyclopropyl-4-(4-methylphenyl)quinolin-3-yl]-5-hydroxy-3-nitrosohept-6-enoic acid
SMILESCc1ccc(-c2c(C=CC(O)CC(CC(=O)O)N=O)c(C3CC3)nc3ccccc23)cc1
InChIInChI=1S/C26H26N2O4/c1-16-6-8-17(9-7-16)25-21-4-2-3-5-23(21)27-26(18-10-11-18)22(25)13-12-20(29)14-19(28-32)15-24(30)31/h2-9,12-13,18-20,29H,10-11,14-15H2,1H3,(H,30,31)
InChIKeyFNXSJIWKSANNEW-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.46
Rot. Bonds9

About 7-[2-cyclopropyl-4-(4-methylphenyl)quinolin-3-yl]-5-hydroxy-3-nitrosohept-6-enoic acid

7-[2-cyclopropyl-4-(4-methylphenyl)quinolin-3-yl]-5-hydroxy-3-nitrosohept-6-enoic acid (PubChem CID 123479342) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 7-[2-cyclopropyl-4-(4-methylphenyl)quinolin-3-yl]-5-hydroxy-3-nitrosohept-6-enoic acid.

Molecular Properties

Compound Name7-[2-cyclopropyl-4-(4-methylphenyl)quinolin-3-yl]-5-hydroxy-3-nitrosohept-6-enoic acid
PubChem CID123479342
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name7-[2-cyclopropyl-4-(4-methylphenyl)quinolin-3-yl]-5-hydroxy-3-nitrosohept-6-enoic acid
SMILESCc1ccc(-c2c(C=CC(O)CC(CC(=O)O)N=O)c(C3CC3)nc3ccccc23)cc1
InChIInChI=1S/C26H26N2O4/c1-16-6-8-17(9-7-16)25-21-4-2-3-5-23(21)27-26(18-10-11-18)22(25)13-12-20(29)14-19(28-32)15-24(30)31/h2-9,12-13,18-20,29H,10-11,14-15H2,1H3,(H,30,31)
InChIKeyFNXSJIWKSANNEW-UHFFFAOYSA-N
XLogP5.46
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-7-[2-cyclopropyl-4-(4-hydroxyphenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 136652607
(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-(4-fluorophenyl)-7-methylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 70908291
ethyl (Z,3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 97041538
(E)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol
CID 22412416
(E,3R,5S)-7-[2-cyclopropyl-4-(3-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 163202544
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
7-(6-chloro-2-cyclopropyl-4-phenylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid
CID 54119295
ethyl (Z,5R)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate
CID 97041195

Frequently Asked Questions

What is the IUPAC name of 7-[2-cyclopropyl-4-(4-methylphenyl)quinolin-3-yl]-5-hydroxy-3-nitrosohept-6-enoic acid?
The IUPAC name of 7-[2-cyclopropyl-4-(4-methylphenyl)quinolin-3-yl]-5-hydroxy-3-nitrosohept-6-enoic acid (CID 123479342) is 7-[2-cyclopropyl-4-(4-methylphenyl)quinolin-3-yl]-5-hydroxy-3-nitrosohept-6-enoic acid.
What is the SMILES notation for 7-[2-cyclopropyl-4-(4-methylphenyl)quinolin-3-yl]-5-hydroxy-3-nitrosohept-6-enoic acid?
The canonical SMILES for 7-[2-cyclopropyl-4-(4-methylphenyl)quinolin-3-yl]-5-hydroxy-3-nitrosohept-6-enoic acid is Cc1ccc(-c2c(C=CC(O)CC(CC(=O)O)N=O)c(C3CC3)nc3ccccc23)cc1.
What is the InChIKey of 7-[2-cyclopropyl-4-(4-methylphenyl)quinolin-3-yl]-5-hydroxy-3-nitrosohept-6-enoic acid?
The InChIKey is FNXSJIWKSANNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-16-6-8-17(9-7-16)25-21-4-2-3-5-23(21)27-26(18-10-11-18)22(25)13-12-20(29)14-19(28-32)15-24(30)31/h2-9,12-13,18-20,29H,10-11,14-15H2,1H3,(H,30,31).
What are the key properties of 7-[2-cyclopropyl-4-(4-methylphenyl)quinolin-3-yl]-5-hydroxy-3-nitrosohept-6-enoic acid?
7-[2-cyclopropyl-4-(4-methylphenyl)quinolin-3-yl]-5-hydroxy-3-nitrosohept-6-enoic acid has a molecular weight of 430.50 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-cyclopropyl-4-(4-methylphenyl)quinolin-3-yl]-5-hydroxy-3-nitrosohept-6-enoic acid is sourced from PubChem (CID 123479342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).