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

C30H38N2O3 — CID 70175075

IUPAC2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc(CCC[C@@H]3CCN(CCCc4ccccc4C)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C30H38N2O3/c1-22-7-3-4-8-23(22)11-6-17-32-18-15-24(26(21-32)19-30(33)34)9-5-10-25-14-16-31-29-13-12-27(35-2)20-28(25)29/h3-4,7-8,12-14,16,20,24,26H,5-6,9-11,15,17-19,21H2,1-2H3,(H,33,34)/t24-,26+/m1/s1
InChIKeyIBGUBELMQZBNER-RSXGOPAZSA-N
MW474.65 g/mol
LogP5.92
Rot. Bonds11

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

2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidin-3-yl]acetic acid (PubChem CID 70175075) has the molecular formula C30H38N2O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidin-3-yl]acetic acid
PubChem CID70175075
Molecular FormulaC30H38N2O3
Molecular Weight474.65 g/mol
Exact Mass474.29
IUPAC Name2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc(CCC[C@@H]3CCN(CCCc4ccccc4C)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C30H38N2O3/c1-22-7-3-4-8-23(22)11-6-17-32-18-15-24(26(21-32)19-30(33)34)9-5-10-25-14-16-31-29-13-12-27(35-2)20-28(25)29/h3-4,7-8,12-14,16,20,24,26H,5-6,9-11,15,17-19,21H2,1-2H3,(H,33,34)/t24-,26+/m1/s1
InChIKeyIBGUBELMQZBNER-RSXGOPAZSA-N
XLogP5.92
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]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-(3-pyridin-2-ylpropyl)piperidin-3-yl]acetic acid
CID 70172735
2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidin-3-yl]acetic acid
CID 70176248
2-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70172549
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 70175825
2-[(3R,4R)-1-[4-(4-fluorophenyl)butyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70175251
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-(2-pyridazin-3-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 70174150
3-[(3R,4R)-1-[3-(4-methoxyphenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70172756
3-[(3R,4R)-1-[3-(3-methoxyphenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70174637
3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidin-3-yl]propanoic acid
CID 70172283
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-chlorophenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70176154

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidin-3-yl]acetic acid (CID 70175075) is 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidin-3-yl]acetic acid is COc1ccc2nccc(CCC[C@@H]3CCN(CCCc4ccccc4C)C[C@@H]3CC(=O)O)c2c1.
What is the InChIKey of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidin-3-yl]acetic acid?
The InChIKey is IBGUBELMQZBNER-RSXGOPAZSA-N. The full InChI is InChI=1S/C30H38N2O3/c1-22-7-3-4-8-23(22)11-6-17-32-18-15-24(26(21-32)19-30(33)34)9-5-10-25-14-16-31-29-13-12-27(35-2)20-28(25)29/h3-4,7-8,12-14,16,20,24,26H,5-6,9-11,15,17-19,21H2,1-2H3,(H,33,34)/t24-,26+/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidin-3-yl]acetic acid?
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 474.65 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70175075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).