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

C26H32N4O3S — CID 70175825

IUPAC2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc(CCC[C@@H]3CCN(CCSc4ncccn4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C26H32N4O3S/c1-33-22-6-7-24-23(17-22)20(8-12-27-24)5-2-4-19-9-13-30(18-21(19)16-25(31)32)14-15-34-26-28-10-3-11-29-26/h3,6-8,10-12,17,19,21H,2,4-5,9,13-16,18H2,1H3,(H,31,32)/t19-,21+/m1/s1
InChIKeyCRJFEUNWEWXMEU-CTNGQTDRSA-N
MW480.63 g/mol
LogP4.56
Rot. Bonds11

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

2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid (PubChem CID 70175825) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
PubChem CID70175825
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Name2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc(CCC[C@@H]3CCN(CCSc4ncccn4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C26H32N4O3S/c1-33-22-6-7-24-23(17-22)20(8-12-27-24)5-2-4-19-9-13-30(18-21(19)16-25(31)32)14-15-34-26-28-10-3-11-29-26/h3,6-8,10-12,17,19,21H,2,4-5,9,13-16,18H2,1H3,(H,31,32)/t19-,21+/m1/s1
InChIKeyCRJFEUNWEWXMEU-CTNGQTDRSA-N
XLogP4.56
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridazin-3-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 70174150
2-[(3R,4R)-1-[2-(3-chlorophenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70176154
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid
CID 70174497
2-[(3R,4R)-1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70174117
2-[(3R,4R)-1-[2-(3-cyanophenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70176260
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-3-yl]acetic acid
CID 70172735
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)sulfanylpropyl]piperidin-3-yl]acetic acid
CID 70174974
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidin-3-yl]acetic acid
CID 70175075
3-[(3R,4R)-1-[2-(4-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70175773
4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 22454397
3-[1-(2-cyclopentylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22453868
2-[(3R,4R)-1-[4-(4-fluorophenyl)butyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70175251

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid (CID 70175825) is 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid is COc1ccc2nccc(CCC[C@@H]3CCN(CCSc4ncccn4)C[C@@H]3CC(=O)O)c2c1.
What is the InChIKey of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid?
The InChIKey is CRJFEUNWEWXMEU-CTNGQTDRSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-33-22-6-7-24-23(17-22)20(8-12-27-24)5-2-4-19-9-13-30(18-21(19)16-25(31)32)14-15-34-26-28-10-3-11-29-26/h3,6-8,10-12,17,19,21H,2,4-5,9,13-16,18H2,1H3,(H,31,32)/t19-,21+/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid?
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid has a molecular weight of 480.63 g/mol, XLogP of 4.56, 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)propyl]-1-(2-pyrimidin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 70175825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).