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

C28H36N4O4 — CID 21347642

IUPAC2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc([C@H](O)CCC3CCN(CCCCc4cnccn4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C28H36N4O4/c1-36-23-6-7-26-25(17-23)24(9-11-31-26)27(33)8-5-20-10-15-32(19-21(20)16-28(34)35)14-3-2-4-22-18-29-12-13-30-22/h6-7,9,11-13,17-18,20-21,27,33H,2-5,8,10,14-16,19H2,1H3,(H,34,35)/t20?,21-,27+/m0/s1
InChIKeyQSKJSIBAEZGHQI-COWGUHPFSA-N
MW492.62 g/mol
LogP4.28
Rot. Bonds12

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

2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-3-yl]acetic acid (PubChem CID 21347642) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-3-yl]acetic acid
PubChem CID21347642
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc([C@H](O)CCC3CCN(CCCCc4cnccn4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C28H36N4O4/c1-36-23-6-7-26-25(17-23)24(9-11-31-26)27(33)8-5-20-10-15-32(19-21(20)16-28(34)35)14-3-2-4-22-18-29-12-13-30-22/h6-7,9,11-13,17-18,20-21,27,33H,2-5,8,10,14-16,19H2,1H3,(H,34,35)/t20?,21-,27+/m0/s1
InChIKeyQSKJSIBAEZGHQI-COWGUHPFSA-N
XLogP4.28
TPSA108.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidine-3-carboxylic acid
CID 70175193
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
(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrazin-2-ylpropyl)piperidine-3-carboxylic acid
CID 70174102
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)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]acetic acid
CID 70173812
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)-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
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
2-[(3R,4R)-1-(2-cyclobutylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70173443
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-(furan-2-yl)propyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 21347487

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-3-yl]acetic acid?
The IUPAC name of 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) is 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-3-yl]acetic acid is COc1ccc2nccc([C@H](O)CCC3CCN(CCCCc4cnccn4)C[C@@H]3CC(=O)O)c2c1.
What is the InChIKey of 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-3-yl]acetic acid?
The InChIKey is QSKJSIBAEZGHQI-COWGUHPFSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-36-23-6-7-26-25(17-23)24(9-11-31-26)27(33)8-5-20-10-15-32(19-21(20)16-28(34)35)14-3-2-4-22-18-29-12-13-30-22/h6-7,9,11-13,17-18,20-21,27,33H,2-5,8,10,14-16,19H2,1H3,(H,34,35)/t20?,21-,27+/m0/s1.
What are the key properties of 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-3-yl]acetic acid?
2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-3-yl]acetic acid has a molecular weight of 492.62 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 21347642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).