3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidin-3-yl]propanoic acid

C29H37FN4O3 — CID 70174281

IUPAC3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidin-3-yl]propanoic acid
SMILESCOc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCCc4cncnc4)C[C@H]3CCC(=O)O)c2c1
InChIInChI=1S/C29H37FN4O3/c1-37-24-7-9-28-26(16-24)25(11-13-33-28)27(30)8-5-22-12-15-34(19-23(22)6-10-29(35)36)14-3-2-4-21-17-31-20-32-18-21/h7,9,11,13,16-18,20,22-23,27H,2-6,8,10,12,14-15,19H2,1H3,(H,35,36)/t22-,23-,27-/m1/s1
InChIKeyBJEXBVURYBRFIT-AZSVPQILSA-N
MW508.64 g/mol
LogP5.65
Rot. Bonds13

About 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidin-3-yl]propanoic acid

3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidin-3-yl]propanoic acid (PubChem CID 70174281) has the molecular formula C29H37FN4O3 and a molecular weight of 508.64 g/mol. Its IUPAC name is 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidin-3-yl]propanoic acid
PubChem CID70174281
Molecular FormulaC29H37FN4O3
Molecular Weight508.64 g/mol
Exact Mass508.28
IUPAC Name3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidin-3-yl]propanoic acid
SMILESCOc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCCc4cncnc4)C[C@H]3CCC(=O)O)c2c1
InChIInChI=1S/C29H37FN4O3/c1-37-24-7-9-28-26(16-24)25(11-13-33-28)27(30)8-5-22-12-15-34(19-23(22)6-10-29(35)36)14-3-2-4-21-17-31-20-32-18-21/h7,9,11,13,16-18,20,22-23,27H,2-6,8,10,12,14-15,19H2,1H3,(H,35,36)/t22-,23-,27-/m1/s1
InChIKeyBJEXBVURYBRFIT-AZSVPQILSA-N
XLogP5.65
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-4-ylbutyl)piperidin-3-yl]propanoic acid
CID 139999708
3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-4-ylbutyl)piperidin-3-yl]propanoic acid
CID 70174124
3-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]propanoic acid
CID 139999808
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidine-3-carboxylic acid
CID 21347142
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidine-3-carboxylic acid
CID 70176026
3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)propyl]piperidin-3-yl]propanoic acid
CID 70177758
3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]propanoic acid
CID 139999691
3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid
CID 70175961
3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)piperidin-3-yl]propanoic acid
CID 70172665
3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidin-3-yl]propanoic acid
CID 70175442
3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(5-methyl-1H-pyrazol-4-yl)butyl]piperidin-3-yl]propanoic acid
CID 70177032
3-[1-[4-(5-chlorothiophen-2-yl)butyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70174284

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidin-3-yl]propanoic acid (CID 70174281) is 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCCc4cncnc4)C[C@H]3CCC(=O)O)c2c1.
What is the InChIKey of 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidin-3-yl]propanoic acid?
The InChIKey is BJEXBVURYBRFIT-AZSVPQILSA-N. The full InChI is InChI=1S/C29H37FN4O3/c1-37-24-7-9-28-26(16-24)25(11-13-33-28)27(30)8-5-22-12-15-34(19-23(22)6-10-29(35)36)14-3-2-4-21-17-31-20-32-18-21/h7,9,11,13,16-18,20,22-23,27H,2-6,8,10,12,14-15,19H2,1H3,(H,35,36)/t22-,23-,27-/m1/s1.
What are the key properties of 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidin-3-yl]propanoic acid?
3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidin-3-yl]propanoic acid has a molecular weight of 508.64 g/mol, XLogP of 5.65, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70174281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).