2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)piperidin-3-yl]acetic acid

C29H37N3O4 — CID 70175764

IUPAC2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc([C@@H](O)CCC3CCN(CCCCc4ccccn4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C29H37N3O4/c1-36-24-9-10-27-26(19-24)25(12-15-31-27)28(33)11-8-21-13-17-32(20-22(21)18-29(34)35)16-5-3-7-23-6-2-4-14-30-23/h2,4,6,9-10,12,14-15,19,21-22,28,33H,3,5,7-8,11,13,16-18,20H2,1H3,(H,34,35)/t21?,22-,28-/m0/s1
InChIKeyDIPAOFLMESFUOE-MVEWVTEXSA-N
MW491.63 g/mol
LogP4.89
Rot. Bonds12

About 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)piperidin-3-yl]acetic acid

2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)piperidin-3-yl]acetic acid (PubChem CID 70175764) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)piperidin-3-yl]acetic acid
PubChem CID70175764
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Name2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc([C@@H](O)CCC3CCN(CCCCc4ccccn4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C29H37N3O4/c1-36-24-9-10-27-26(19-24)25(12-15-31-27)28(33)11-8-21-13-17-32(20-22(21)18-29(34)35)16-5-3-7-23-6-2-4-14-30-23/h2,4,6,9-10,12,14-15,19,21-22,28,33H,3,5,7-8,11,13,16-18,20H2,1H3,(H,34,35)/t21?,22-,28-/m0/s1
InChIKeyDIPAOFLMESFUOE-MVEWVTEXSA-N
XLogP4.89
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)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-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-3-yl]acetic acid
CID 21347642
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-[4-(2,6-dichlorophenyl)butyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70175037
2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]acetic acid
CID 70173812
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)-1-[3-(furan-2-yl)propyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 21347487
3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)piperidin-3-yl]propanoic acid
CID 70172665
2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]acetic acid
CID 21347560
2-[(3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70174831
2-[(3R,4R)-1-(3-cyclobutylsulfanylpropyl)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 21347473
3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylpropyl)piperidin-3-yl]propanoic acid
CID 70175647
2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]acetic acid
CID 70175626

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)piperidin-3-yl]acetic acid (CID 70175764) is 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)piperidin-3-yl]acetic acid is COc1ccc2nccc([C@@H](O)CCC3CCN(CCCCc4ccccn4)C[C@@H]3CC(=O)O)c2c1.
What is the InChIKey of 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)piperidin-3-yl]acetic acid?
The InChIKey is DIPAOFLMESFUOE-MVEWVTEXSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-36-24-9-10-27-26(19-24)25(12-15-31-27)28(33)11-8-21-13-17-32(20-22(21)18-29(34)35)16-5-3-7-23-6-2-4-14-30-23/h2,4,6,9-10,12,14-15,19,21-22,28,33H,3,5,7-8,11,13,16-18,20H2,1H3,(H,34,35)/t21?,22-,28-/m0/s1.
What are the key properties of 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)piperidin-3-yl]acetic acid?
2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)piperidin-3-yl]acetic acid has a molecular weight of 491.63 g/mol, XLogP of 4.89, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 70175764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).