3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)propyl]piperidin-3-yl]propanoic acid

C31H39FN2O3 — CID 70177758

IUPAC3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)propyl]piperidin-3-yl]propanoic acid
SMILESCOc1ccc2nccc([C@@H](F)CCC3CCN(CCCc4ccc(C)cc4)CC3CCC(=O)O)c2c1
InChIInChI=1S/C31H39FN2O3/c1-22-5-7-23(8-6-22)4-3-18-34-19-16-24(25(21-34)10-14-31(35)36)9-12-29(32)27-15-17-33-30-13-11-26(37-2)20-28(27)30/h5-8,11,13,15,17,20,24-25,29H,3-4,9-10,12,14,16,18-19,21H2,1-2H3,(H,35,36)/t24?,25?,29-/m0/s1
InChIKeyXBANHXSMXDDDOH-CHMOGPKOSA-N
MW506.66 g/mol
LogP6.78
Rot. Bonds12

About 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)propyl]piperidin-3-yl]propanoic acid

3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70177758) has the molecular formula C31H39FN2O3 and a molecular weight of 506.66 g/mol. Its IUPAC name is 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)propyl]piperidin-3-yl]propanoic acid
PubChem CID70177758
Molecular FormulaC31H39FN2O3
Molecular Weight506.66 g/mol
Exact Mass506.29
IUPAC Name3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)propyl]piperidin-3-yl]propanoic acid
SMILESCOc1ccc2nccc([C@@H](F)CCC3CCN(CCCc4ccc(C)cc4)CC3CCC(=O)O)c2c1
InChIInChI=1S/C31H39FN2O3/c1-22-5-7-23(8-6-22)4-3-18-34-19-16-24(25(21-34)10-14-31(35)36)9-12-29(32)27-15-17-33-30-13-11-26(37-2)20-28(27)30/h5-8,11,13,15,17,20,24-25,29H,3-4,9-10,12,14,16,18-19,21H2,1-2H3,(H,35,36)/t24?,25?,29-/m0/s1
InChIKeyXBANHXSMXDDDOH-CHMOGPKOSA-N
XLogP6.78
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.66
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(4-methylphenyl)butyl]piperidin-3-yl]acetic acid
CID 70173752
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
3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid
CID 70175961
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-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidin-3-yl]propanoic acid
CID 70172283
3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid
CID 70174946
2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]acetic acid
CID 21346912
3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidin-3-yl]propanoic acid
CID 70175442
2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]acetic acid
CID 21346929
2-[(3R,4R)-1-[3-(4-chlorophenyl)propyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70177029

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)propyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)propyl]piperidin-3-yl]propanoic acid (CID 70177758) is 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)propyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)propyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@@H](F)CCC3CCN(CCCc4ccc(C)cc4)CC3CCC(=O)O)c2c1.
What is the InChIKey of 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)propyl]piperidin-3-yl]propanoic acid?
The InChIKey is XBANHXSMXDDDOH-CHMOGPKOSA-N. The full InChI is InChI=1S/C31H39FN2O3/c1-22-5-7-23(8-6-22)4-3-18-34-19-16-24(25(21-34)10-14-31(35)36)9-12-29(32)27-15-17-33-30-13-11-26(37-2)20-28(27)30/h5-8,11,13,15,17,20,24-25,29H,3-4,9-10,12,14,16,18-19,21H2,1-2H3,(H,35,36)/t24?,25?,29-/m0/s1.
What are the key properties of 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)propyl]piperidin-3-yl]propanoic acid?
3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 506.66 g/mol, XLogP of 6.78, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70177758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).