3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid

C30H37FN2O3S — CID 70175229

IUPAC3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid
SMILESCOc1ccc2nccc([C@@H](F)CCC3CCN(CCSc4cccc(C)c4)CC3CCC(=O)O)c2c1
InChIInChI=1S/C30H37FN2O3S/c1-21-4-3-5-25(18-21)37-17-16-33-15-13-22(23(20-33)7-11-30(34)35)6-9-28(31)26-12-14-32-29-10-8-24(36-2)19-27(26)29/h3-5,8,10,12,14,18-19,22-23,28H,6-7,9,11,13,15-17,20H2,1-2H3,(H,34,35)/t22?,23?,28-/m0/s1
InChIKeyKBXTYHAOWAJTJC-BSYJTBJZSA-N
MW524.70 g/mol
LogP6.94
Rot. Bonds12

About 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid

3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid (PubChem CID 70175229) has the molecular formula C30H37FN2O3S and a molecular weight of 524.70 g/mol. Its IUPAC name is 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid
PubChem CID70175229
Molecular FormulaC30H37FN2O3S
Molecular Weight524.70 g/mol
Exact Mass524.25
IUPAC Name3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid
SMILESCOc1ccc2nccc([C@@H](F)CCC3CCN(CCSc4cccc(C)c4)CC3CCC(=O)O)c2c1
InChIInChI=1S/C30H37FN2O3S/c1-21-4-3-5-25(18-21)37-17-16-33-15-13-22(23(20-33)7-11-30(34)35)6-9-28(31)26-12-14-32-29-10-8-24(36-2)19-27(26)29/h3-5,8,10,12,14,18-19,22-23,28H,6-7,9,11,13,15-17,20H2,1-2H3,(H,34,35)/t22?,23?,28-/m0/s1
InChIKeyKBXTYHAOWAJTJC-BSYJTBJZSA-N
XLogP6.94
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 70175881
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-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 70174350
3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)sulfanylpropyl]piperidin-3-yl]propanoic acid
CID 70175078
3-[(3S,4R)-1-[2-(2,3-difluorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70175267
3-[(3R,4R)-1-(2-ethylsulfanylethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 139999643
[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]methanol
CID 21346374
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-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]propanoic acid
CID 70172907
3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-3-yl)sulfanylpropyl]piperidin-3-yl]propanoic acid
CID 70174240
3-[1-[2-(3-chlorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70177261
2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)sulfanylpropyl]piperidin-3-yl]acetic acid
CID 21346867

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid (CID 70175229) is 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@@H](F)CCC3CCN(CCSc4cccc(C)c4)CC3CCC(=O)O)c2c1.
What is the InChIKey of 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid?
The InChIKey is KBXTYHAOWAJTJC-BSYJTBJZSA-N. The full InChI is InChI=1S/C30H37FN2O3S/c1-21-4-3-5-25(18-21)37-17-16-33-15-13-22(23(20-33)7-11-30(34)35)6-9-28(31)26-12-14-32-29-10-8-24(36-2)19-27(26)29/h3-5,8,10,12,14,18-19,22-23,28H,6-7,9,11,13,15-17,20H2,1-2H3,(H,34,35)/t22?,23?,28-/m0/s1.
What are the key properties of 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid?
3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid has a molecular weight of 524.70 g/mol, XLogP of 6.94, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70175229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).