2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]acetic acid

C26H32N2O3 — CID 145227396

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]acetic acid
SMILESCc1nc(C)c(CC(=O)O)c(N2CCC(C)(C)CC2)c1C#CCOCc1ccccc1
InChIInChI=1S/C26H32N2O3/c1-19-22(11-8-16-31-18-21-9-6-5-7-10-21)25(23(17-24(29)30)20(2)27-19)28-14-12-26(3,4)13-15-28/h5-7,9-10H,12-18H2,1-4H3,(H,29,30)
InChIKeyLUYIJPUYEDOYOS-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.52
Rot. Bonds6

About 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]acetic acid (PubChem CID 145227396) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]acetic acid
PubChem CID145227396
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]acetic acid
SMILESCc1nc(C)c(CC(=O)O)c(N2CCC(C)(C)CC2)c1C#CCOCc1ccccc1
InChIInChI=1S/C26H32N2O3/c1-19-22(11-8-16-31-18-21-9-6-5-7-10-21)25(23(17-24(29)30)20(2)27-19)28-14-12-26(3,4)13-15-28/h5-7,9-10H,12-18H2,1-4H3,(H,29,30)
InChIKeyLUYIJPUYEDOYOS-UHFFFAOYSA-N
XLogP4.52
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]acetic acid with MolForge

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Related Compounds

2-[5-[4-(cyanomethyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 145227461
ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(phenylmethoxycarbonylamino)phenyl]-3-pyridinyl]acetate
CID 135141178
2-[4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2,5-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 145258056
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(2-pyridin-2-ylethoxy)phenyl]-3-pyridinyl]acetic acid
CID 138497862
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]acetic acid
CID 145227275
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(2-phenylethoxy)phenyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142398928
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(2-phenylphenyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142398821
2-[5-[4-(cyclopropylsulfamoyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid
CID 135140987
2-[5-[4-(N-aminocarbamohydrazonoyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid
CID 145227427
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(2,3,5,6-tetrafluorophenyl)ethoxy]phenyl]-3-pyridinyl]acetic acid
CID 138497875
2-[5-[2,3-difluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid
CID 135216178
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid
CID 145257982

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]acetic acid (CID 145227396) is 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]acetic acid is Cc1nc(C)c(CC(=O)O)c(N2CCC(C)(C)CC2)c1C#CCOCc1ccccc1.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]acetic acid?
The InChIKey is LUYIJPUYEDOYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-19-22(11-8-16-31-18-21-9-6-5-7-10-21)25(23(17-24(29)30)20(2)27-19)28-14-12-26(3,4)13-15-28/h5-7,9-10H,12-18H2,1-4H3,(H,29,30).
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]acetic acid?
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]acetic acid has a molecular weight of 420.55 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]acetic acid is sourced from PubChem (CID 145227396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).