2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid

C27H31N3O4S — CID 69346496

IUPAC2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc(C(=O)CC[C@@H]3CCN(CCSc4ccccn4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C27H31N3O4S/c1-34-21-6-7-24-23(17-21)22(9-12-28-24)25(31)8-5-19-10-13-30(18-20(19)16-27(32)33)14-15-35-26-4-2-3-11-29-26/h2-4,6-7,9,11-12,17,19-20H,5,8,10,13-16,18H2,1H3,(H,32,33)/t19-,20+/m1/s1
InChIKeyIGWUSEOCKZJJNQ-UXHICEINSA-N
MW493.63 g/mol
LogP4.81
Rot. Bonds11

About 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid

2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid (PubChem CID 69346496) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
PubChem CID69346496
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc(C(=O)CC[C@@H]3CCN(CCSc4ccccn4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C27H31N3O4S/c1-34-21-6-7-24-23(17-21)22(9-12-28-24)25(31)8-5-19-10-13-30(18-20(19)16-27(32)33)14-15-35-26-4-2-3-11-29-26/h2-4,6-7,9,11-12,17,19-20H,5,8,10,13-16,18H2,1H3,(H,32,33)/t19-,20+/m1/s1
InChIKeyIGWUSEOCKZJJNQ-UXHICEINSA-N
XLogP4.81
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[2-(3-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid
CID 21113298
2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylsulfanylpropyl)piperidin-3-yl]acetic acid
CID 70172618
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 70175825
methyl 2-[(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetate
CID 86758166
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridazin-3-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 70174150
1-(2-cyclopropylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 21113313
3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylsulfanylpropyl)piperidin-3-yl]propanoic acid
CID 70174175
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 21113275
1-(2-cyclobutylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 21113307
4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 22454397
2-[4-[3-(2-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 22643953
2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 70175495

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid (CID 69346496) is 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid is COc1ccc2nccc(C(=O)CC[C@@H]3CCN(CCSc4ccccn4)C[C@@H]3CC(=O)O)c2c1.
What is the InChIKey of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid?
The InChIKey is IGWUSEOCKZJJNQ-UXHICEINSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-34-21-6-7-24-23(17-21)22(9-12-28-24)25(31)8-5-19-10-13-30(18-20(19)16-27(32)33)14-15-35-26-4-2-3-11-29-26/h2-4,6-7,9,11-12,17,19-20H,5,8,10,13-16,18H2,1H3,(H,32,33)/t19-,20+/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid?
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid has a molecular weight of 493.63 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 69346496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).