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

C28H36N4O4 — CID 70175647

IUPAC3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylpropyl)piperidin-3-yl]propanoic acid
SMILESCOc1ccc2nccc([C@@H](O)CCC3CCN(CCCc4cccnn4)CC3CCC(=O)O)c2c1
InChIInChI=1S/C28H36N4O4/c1-36-23-8-9-26-25(18-23)24(12-15-29-26)27(33)10-6-20-13-17-32(19-21(20)7-11-28(34)35)16-3-5-22-4-2-14-30-31-22/h2,4,8-9,12,14-15,18,20-21,27,33H,3,5-7,10-11,13,16-17,19H2,1H3,(H,34,35)/t20?,21?,27-/m0/s1
InChIKeyDRPPYURXTURYTK-HTLZXYJSSA-N
MW492.62 g/mol
LogP4.28
Rot. Bonds12

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

3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylpropyl)piperidin-3-yl]propanoic acid (PubChem CID 70175647) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylpropyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylpropyl)piperidin-3-yl]propanoic acid
PubChem CID70175647
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylpropyl)piperidin-3-yl]propanoic acid
SMILESCOc1ccc2nccc([C@@H](O)CCC3CCN(CCCc4cccnn4)CC3CCC(=O)O)c2c1
InChIInChI=1S/C28H36N4O4/c1-36-23-8-9-26-25(18-23)24(12-15-29-26)27(33)10-6-20-13-17-32(19-21(20)7-11-28(34)35)16-3-5-22-4-2-14-30-31-22/h2,4,8-9,12,14-15,18,20-21,27,33H,3,5-7,10-11,13,16-17,19H2,1H3,(H,34,35)/t20?,21?,27-/m0/s1
InChIKeyDRPPYURXTURYTK-HTLZXYJSSA-N
XLogP4.28
TPSA108.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylpropyl)piperidin-3-yl]propanoic acid
CID 70177172
3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidin-3-yl]propanoic acid
CID 70175581
3-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]propanoic acid
CID 139999808
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-[(3S,4R)-1-(2-cyclopropylethyl)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70175672
3-[1-(2-cyclopropylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70175674
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
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)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylsulfanylpropyl)piperidin-3-yl]propanoic acid
CID 70174175

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylpropyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylpropyl)piperidin-3-yl]propanoic acid (CID 70175647) is 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylpropyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylpropyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylpropyl)piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@@H](O)CCC3CCN(CCCc4cccnn4)CC3CCC(=O)O)c2c1.
What is the InChIKey of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylpropyl)piperidin-3-yl]propanoic acid?
The InChIKey is DRPPYURXTURYTK-HTLZXYJSSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-36-23-8-9-26-25(18-23)24(12-15-29-26)27(33)10-6-20-13-17-32(19-21(20)7-11-28(34)35)16-3-5-22-4-2-14-30-31-22/h2,4,8-9,12,14-15,18,20-21,27,33H,3,5-7,10-11,13,16-17,19H2,1H3,(H,34,35)/t20?,21?,27-/m0/s1.
What are the key properties of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylpropyl)piperidin-3-yl]propanoic acid?
3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylpropyl)piperidin-3-yl]propanoic acid has a molecular weight of 492.62 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 7 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-pyridazin-3-ylpropyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70175647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).