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

C26H32N4O3S — CID 70174150

IUPAC2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridazin-3-ylsulfanylethyl)piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc(CCC[C@@H]3CCN(CCSc4cccnn4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C26H32N4O3S/c1-33-22-7-8-24-23(17-22)20(9-12-27-24)5-2-4-19-10-13-30(18-21(19)16-26(31)32)14-15-34-25-6-3-11-28-29-25/h3,6-9,11-12,17,19,21H,2,4-5,10,13-16,18H2,1H3,(H,31,32)/t19-,21+/m1/s1
InChIKeyBOWRSARAHMERCK-CTNGQTDRSA-N
MW480.63 g/mol
LogP4.56
Rot. Bonds11

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

2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridazin-3-ylsulfanylethyl)piperidin-3-yl]acetic acid (PubChem CID 70174150) 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-pyridazin-3-ylsulfanylethyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridazin-3-ylsulfanylethyl)piperidin-3-yl]acetic acid
PubChem CID70174150
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Name2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridazin-3-ylsulfanylethyl)piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc(CCC[C@@H]3CCN(CCSc4cccnn4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C26H32N4O3S/c1-33-22-7-8-24-23(17-22)20(9-12-27-24)5-2-4-19-10-13-30(18-21(19)16-26(31)32)14-15-34-25-6-3-11-28-29-25/h3,6-9,11-12,17,19,21H,2,4-5,10,13-16,18H2,1H3,(H,31,32)/t19-,21+/m1/s1
InChIKeyBOWRSARAHMERCK-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

Analyze 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridazin-3-ylsulfanylethyl)piperidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 70175825
3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylsulfanylpropyl)piperidin-3-yl]propanoic acid
CID 22455716
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
4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 22454397
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
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-3-yl]acetic acid
CID 70172735
3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidin-3-yl]propanoic acid
CID 22454138

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridazin-3-ylsulfanylethyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridazin-3-ylsulfanylethyl)piperidin-3-yl]acetic acid (CID 70174150) is 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridazin-3-ylsulfanylethyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridazin-3-ylsulfanylethyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridazin-3-ylsulfanylethyl)piperidin-3-yl]acetic acid is COc1ccc2nccc(CCC[C@@H]3CCN(CCSc4cccnn4)C[C@@H]3CC(=O)O)c2c1.
What is the InChIKey of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridazin-3-ylsulfanylethyl)piperidin-3-yl]acetic acid?
The InChIKey is BOWRSARAHMERCK-CTNGQTDRSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-33-22-7-8-24-23(17-22)20(9-12-27-24)5-2-4-19-10-13-30(18-21(19)16-26(31)32)14-15-34-25-6-3-11-28-29-25/h3,6-9,11-12,17,19,21H,2,4-5,10,13-16,18H2,1H3,(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-pyridazin-3-ylsulfanylethyl)piperidin-3-yl]acetic acid?
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridazin-3-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-pyridazin-3-ylsulfanylethyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 70174150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).