3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylprop-2-ynyl)piperidin-3-yl]propanoic acid

C28H32N4O3 — CID 22454732

IUPAC3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylprop-2-ynyl)piperidin-3-yl]propanoic acid
SMILESCOc1ccc2nccc(CCCC3CCN(CC#Cc4cccnn4)CC3CCC(=O)O)c2c1
InChIInChI=1S/C28H32N4O3/c1-35-25-10-11-27-26(19-25)22(13-16-29-27)6-2-5-21-14-18-32(20-23(21)9-12-28(33)34)17-4-8-24-7-3-15-30-31-24/h3,7,10-11,13,15-16,19,21,23H,2,5-6,9,12,14,17-18,20H2,1H3,(H,33,34)
InChIKeyLDXSOHGDNOEWNM-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.21
Rot. Bonds9

About 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylprop-2-ynyl)piperidin-3-yl]propanoic acid

3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylprop-2-ynyl)piperidin-3-yl]propanoic acid (PubChem CID 22454732) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylprop-2-ynyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylprop-2-ynyl)piperidin-3-yl]propanoic acid
PubChem CID22454732
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylprop-2-ynyl)piperidin-3-yl]propanoic acid
SMILESCOc1ccc2nccc(CCCC3CCN(CC#Cc4cccnn4)CC3CCC(=O)O)c2c1
InChIInChI=1S/C28H32N4O3/c1-35-25-10-11-27-26(19-25)22(13-16-29-27)6-2-5-21-14-18-32(20-23(21)9-12-28(33)34)17-4-8-24-7-3-15-30-31-24/h3,7,10-11,13,15-16,19,21,23H,2,5-6,9,12,14,17-18,20H2,1H3,(H,33,34)
InChIKeyLDXSOHGDNOEWNM-UHFFFAOYSA-N
XLogP4.21
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[3-(3-methoxyphenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22453481
3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid
CID 70176234
3-[1-[3-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22454865
3-[(3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70172758
3-[1-[3-(3,5-dichlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22455484
3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-5-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid
CID 22454726
3-[1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22455158
3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2,4,6-trichlorophenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid
CID 22453211
3-[1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22455024
3-[1-[3-(3,4-difluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22454965
3-[(3R,4R)-1-[3-(3,4-difluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70174983
3-[1-[3-(3-chlorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22455782

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylprop-2-ynyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylprop-2-ynyl)piperidin-3-yl]propanoic acid (CID 22454732) is 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylprop-2-ynyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylprop-2-ynyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylprop-2-ynyl)piperidin-3-yl]propanoic acid is COc1ccc2nccc(CCCC3CCN(CC#Cc4cccnn4)CC3CCC(=O)O)c2c1.
What is the InChIKey of 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylprop-2-ynyl)piperidin-3-yl]propanoic acid?
The InChIKey is LDXSOHGDNOEWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-35-25-10-11-27-26(19-25)22(13-16-29-27)6-2-5-21-14-18-32(20-23(21)9-12-28(33)34)17-4-8-24-7-3-15-30-31-24/h3,7,10-11,13,15-16,19,21,23H,2,5-6,9,12,14,17-18,20H2,1H3,(H,33,34).
What are the key properties of 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylprop-2-ynyl)piperidin-3-yl]propanoic acid?
3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylprop-2-ynyl)piperidin-3-yl]propanoic acid has a molecular weight of 472.59 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylprop-2-ynyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 22454732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).