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

C31H40N2O4 — CID 70175581

IUPAC3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidin-3-yl]propanoic acid
SMILESCOc1ccc2nccc([C@@H](O)CCC3CCN(CCCc4cccc(C)c4)CC3CCC(=O)O)c2c1
InChIInChI=1S/C31H40N2O4/c1-22-5-3-6-23(19-22)7-4-17-33-18-15-24(25(21-33)9-13-31(35)36)8-12-30(34)27-14-16-32-29-11-10-26(37-2)20-28(27)29/h3,5-6,10-11,14,16,19-20,24-25,30,34H,4,7-9,12-13,15,17-18,21H2,1-2H3,(H,35,36)/t24?,25?,30-/m0/s1
InChIKeyQHKMNGLCADDYPB-KBSXYSMTSA-N
MW504.67 g/mol
LogP5.80
Rot. Bonds12

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

3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70175581) has the molecular formula C31H40N2O4 and a molecular weight of 504.67 g/mol. Its IUPAC name is 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidin-3-yl]propanoic acid
PubChem CID70175581
Molecular FormulaC31H40N2O4
Molecular Weight504.67 g/mol
Exact Mass504.30
IUPAC Name3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidin-3-yl]propanoic acid
SMILESCOc1ccc2nccc([C@@H](O)CCC3CCN(CCCc4cccc(C)c4)CC3CCC(=O)O)c2c1
InChIInChI=1S/C31H40N2O4/c1-22-5-3-6-23(19-22)7-4-17-33-18-15-24(25(21-33)9-13-31(35)36)8-12-30(34)27-14-16-32-29-11-10-26(37-2)20-28(27)29/h3,5-6,10-11,14,16,19-20,24-25,30,34H,4,7-9,12-13,15,17-18,21H2,1-2H3,(H,35,36)/t24?,25?,30-/m0/s1
InChIKeyQHKMNGLCADDYPB-KBSXYSMTSA-N
XLogP5.80
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]propanoic acid
CID 70173957
3-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methoxyphenyl)butyl]piperidin-3-yl]propanoic acid
CID 139999674
3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methoxyphenyl)butyl]piperidin-3-yl]propanoic acid
CID 70176457
(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidine-3-carboxylic acid
CID 21347409
3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylpropyl)piperidin-3-yl]propanoic acid
CID 70177172
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
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-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid
CID 70177281
3-[(3S,4R)-1-[4-(4-fluorophenyl)butyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70173436
3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylpropyl)piperidin-3-yl]propanoic acid
CID 70175647
3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid
CID 70176143

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidin-3-yl]propanoic acid (CID 70175581) is 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@@H](O)CCC3CCN(CCCc4cccc(C)c4)CC3CCC(=O)O)c2c1.
What is the InChIKey of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidin-3-yl]propanoic acid?
The InChIKey is QHKMNGLCADDYPB-KBSXYSMTSA-N. The full InChI is InChI=1S/C31H40N2O4/c1-22-5-3-6-23(19-22)7-4-17-33-18-15-24(25(21-33)9-13-31(35)36)8-12-30(34)27-14-16-32-29-11-10-26(37-2)20-28(27)29/h3,5-6,10-11,14,16,19-20,24-25,30,34H,4,7-9,12-13,15,17-18,21H2,1-2H3,(H,35,36)/t24?,25?,30-/m0/s1.
What are the key properties of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidin-3-yl]propanoic acid?
3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 504.67 g/mol, XLogP of 5.80, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70175581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).