2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]acetic acid

C27H34N4O4 — CID 21347560

IUPAC2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc([C@H](O)CCC3CCN(CCCc4cncnc4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C27H34N4O4/c1-35-22-5-6-25-24(14-22)23(8-10-30-25)26(32)7-4-20-9-12-31(17-21(20)13-27(33)34)11-2-3-19-15-28-18-29-16-19/h5-6,8,10,14-16,18,20-21,26,32H,2-4,7,9,11-13,17H2,1H3,(H,33,34)/t20?,21-,26+/m0/s1
InChIKeyDWMDVGUAGXVSPQ-VEUOEQISSA-N
MW478.59 g/mol
LogP3.89
Rot. Bonds11

About 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]acetic acid

2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]acetic acid (PubChem CID 21347560) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]acetic acid
PubChem CID21347560
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc([C@H](O)CCC3CCN(CCCc4cncnc4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C27H34N4O4/c1-35-22-5-6-25-24(14-22)23(8-10-30-25)26(32)7-4-20-9-12-31(17-21(20)13-27(33)34)11-2-3-19-15-28-18-29-16-19/h5-6,8,10,14-16,18,20-21,26,32H,2-4,7,9,11-13,17H2,1H3,(H,33,34)/t20?,21-,26+/m0/s1
InChIKeyDWMDVGUAGXVSPQ-VEUOEQISSA-N
XLogP3.89
TPSA108.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]propanoic acid
CID 139999808
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-[3-(4-fluorophenyl)propyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70174831
2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]acetic acid
CID 70177057
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-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]acetic acid
CID 70175626
3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylpropyl)piperidin-3-yl]propanoic acid
CID 70177172
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
2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-4-ylsulfanylpropyl)piperidin-3-yl]acetic acid
CID 70175016
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
2-[(3R,4R)-1-(3-cyclobutylsulfanylpropyl)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 21347473

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]acetic acid?
The IUPAC name of 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) is 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)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-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]acetic acid is COc1ccc2nccc([C@H](O)CCC3CCN(CCCc4cncnc4)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-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]acetic acid?
The InChIKey is DWMDVGUAGXVSPQ-VEUOEQISSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-35-22-5-6-25-24(14-22)23(8-10-30-25)26(32)7-4-20-9-12-31(17-21(20)13-27(33)34)11-2-3-19-15-28-18-29-16-19/h5-6,8,10,14-16,18,20-21,26,32H,2-4,7,9,11-13,17H2,1H3,(H,33,34)/t20?,21-,26+/m0/s1.
What are the key properties of 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]acetic acid?
2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]acetic acid has a molecular weight of 478.59 g/mol, XLogP of 3.89, 11 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-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 21347560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).