2-[(3R)-1-[2-[4-(2-cyanophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid

C26H25N3O4 — CID 155127469

IUPAC2-[(3R)-1-[2-[4-(2-cyanophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
SMILESCC(Oc1ccc2c(-c3ccccc3C#N)ccnc2c1)C(=O)N1CCC[C@H](CC(=O)O)C1
InChIInChI=1S/C26H25N3O4/c1-17(26(32)29-12-4-5-18(16-29)13-25(30)31)33-20-8-9-23-22(10-11-28-24(23)14-20)21-7-3-2-6-19(21)15-27/h2-3,6-11,14,17-18H,4-5,12-13,16H2,1H3,(H,30,31)/t17?,18-/m1/s1
InChIKeyFVGPJSATEKNVIM-QRWMCTBCSA-N
MW443.50 g/mol
LogP4.25
Rot. Bonds6

About 2-[(3R)-1-[2-[4-(2-cyanophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid

2-[(3R)-1-[2-[4-(2-cyanophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid (PubChem CID 155127469) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[(3R)-1-[2-[4-(2-cyanophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[2-[4-(2-cyanophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
PubChem CID155127469
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name2-[(3R)-1-[2-[4-(2-cyanophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
SMILESCC(Oc1ccc2c(-c3ccccc3C#N)ccnc2c1)C(=O)N1CCC[C@H](CC(=O)O)C1
InChIInChI=1S/C26H25N3O4/c1-17(26(32)29-12-4-5-18(16-29)13-25(30)31)33-20-8-9-23-22(10-11-28-24(23)14-20)21-7-3-2-6-19(21)15-27/h2-3,6-11,14,17-18H,4-5,12-13,16H2,1H3,(H,30,31)/t17?,18-/m1/s1
InChIKeyFVGPJSATEKNVIM-QRWMCTBCSA-N
XLogP4.25
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-1-[(2R)-2-[4-[2-(dimethylamino)phenyl]quinolin-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 155127467
2-[1-[2-[4-(2-chlorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-4-yl]acetic acid
CID 155127773
2-[(3R)-1-[2-[2-methyl-4-(2-methylphenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 155127350
2-[4-(2-bromophenyl)quinolin-7-yl]oxy-1-piperidin-1-ylpropan-1-one
CID 170264478
2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 138490837
(3S)-1-[(2R)-2-[4-(2-cyanophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490778
1-[(2R)-2-(4-iodoquinolin-7-yl)oxypropanoyl]piperidine-3-carboxylic acid
CID 155127729
(3S)-1-[(2R)-2-[4-(2,6-dichloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 155127770
[(3S)-1-[(2R)-2-[4-(4-fluoro-2-methylphenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-hydroxycarbamic acid
CID 155694793
ethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]pyrrolidin-3-yl]acetate
CID 155141286
[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-hydroxycarbamic acid
CID 164782115
methyl (3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidine-3-carboxylate
CID 155141126

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[2-[4-(2-cyanophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[2-[4-(2-cyanophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid (CID 155127469) is 2-[(3R)-1-[2-[4-(2-cyanophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[2-[4-(2-cyanophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[2-[4-(2-cyanophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid is CC(Oc1ccc2c(-c3ccccc3C#N)ccnc2c1)C(=O)N1CCC[C@H](CC(=O)O)C1.
What is the InChIKey of 2-[(3R)-1-[2-[4-(2-cyanophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid?
The InChIKey is FVGPJSATEKNVIM-QRWMCTBCSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-17(26(32)29-12-4-5-18(16-29)13-25(30)31)33-20-8-9-23-22(10-11-28-24(23)14-20)21-7-3-2-6-19(21)15-27/h2-3,6-11,14,17-18H,4-5,12-13,16H2,1H3,(H,30,31)/t17?,18-/m1/s1.
What are the key properties of 2-[(3R)-1-[2-[4-(2-cyanophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid?
2-[(3R)-1-[2-[4-(2-cyanophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid has a molecular weight of 443.50 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[2-[4-(2-cyanophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 155127469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).