(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-4-ylpropyl)piperidine-3-carboxylic acid

C26H32N4O4 — CID 70176853

IUPAC(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-4-ylpropyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCCc4ccncn4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C26H32N4O4/c1-34-20-5-6-24-22(15-20)21(9-12-28-24)25(31)7-4-18-10-14-30(16-23(18)26(32)33)13-2-3-19-8-11-27-17-29-19/h5-6,8-9,11-12,15,17-18,23,25,31H,2-4,7,10,13-14,16H2,1H3,(H,32,33)/t18-,23+,25+/m1/s1
InChIKeyPHBLYIQRAPRHIG-DPQOWFAMSA-N
MW464.57 g/mol
LogP3.50
Rot. Bonds10

About (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-4-ylpropyl)piperidine-3-carboxylic acid

(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-4-ylpropyl)piperidine-3-carboxylic acid (PubChem CID 70176853) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-4-ylpropyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-4-ylpropyl)piperidine-3-carboxylic acid
PubChem CID70176853
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-4-ylpropyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCCc4ccncn4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C26H32N4O4/c1-34-20-5-6-24-22(15-20)21(9-12-28-24)25(31)7-4-18-10-14-30(16-23(18)26(32)33)13-2-3-19-8-11-27-17-29-19/h5-6,8-9,11-12,15,17-18,23,25,31H,2-4,7,10,13-14,16H2,1H3,(H,32,33)/t18-,23+,25+/m1/s1
InChIKeyPHBLYIQRAPRHIG-DPQOWFAMSA-N
XLogP3.50
TPSA108.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-4-ylbutyl)piperidine-3-carboxylic acid
CID 70175461
(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrazin-2-ylpropyl)piperidine-3-carboxylic acid
CID 70174102
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidine-3-carboxylic acid
CID 70175193
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid
CID 70177394
(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-yl)propyl]piperidine-3-carboxylic acid
CID 21347678
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)propyl]piperidine-3-carboxylic acid
CID 70174746
(3R,4R)-1-[3-(furan-3-yl)propyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 21347491
(3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70172353
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
CID 70175897
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidine-3-carboxylic acid
CID 70175967
(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidine-3-carboxylic acid
CID 21347409
(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylimidazol-4-yl)butyl]piperidine-3-carboxylic acid
CID 70174595

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-4-ylpropyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-4-ylpropyl)piperidine-3-carboxylic acid (CID 70176853) is (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-4-ylpropyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-4-ylpropyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-4-ylpropyl)piperidine-3-carboxylic acid is COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCCc4ccncn4)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-4-ylpropyl)piperidine-3-carboxylic acid?
The InChIKey is PHBLYIQRAPRHIG-DPQOWFAMSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-34-20-5-6-24-22(15-20)21(9-12-28-24)25(31)7-4-18-10-14-30(16-23(18)26(32)33)13-2-3-19-8-11-27-17-29-19/h5-6,8-9,11-12,15,17-18,23,25,31H,2-4,7,10,13-14,16H2,1H3,(H,32,33)/t18-,23+,25+/m1/s1.
What are the key properties of (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-4-ylpropyl)piperidine-3-carboxylic acid?
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-4-ylpropyl)piperidine-3-carboxylic acid has a molecular weight of 464.57 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-4-ylpropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 70176853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).