2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid

C27H38N4O4 — CID 146281938

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid
SMILESCc1ncc(-c2ccc(OCCCN3CCOCC3)cn2)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C27H38N4O4/c1-20-22(17-25(32)33)26(31-10-7-27(2,3)8-11-31)23(19-28-20)24-6-5-21(18-29-24)35-14-4-9-30-12-15-34-16-13-30/h5-6,18-19H,4,7-17H2,1-3H3,(H,32,33)
InChIKeyMLROOSLXKJRPHF-UHFFFAOYSA-N
MW482.63 g/mol
LogP3.81
Rot. Bonds9

About 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid (PubChem CID 146281938) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid
PubChem CID146281938
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid
SMILESCc1ncc(-c2ccc(OCCCN3CCOCC3)cn2)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C27H38N4O4/c1-20-22(17-25(32)33)26(31-10-7-27(2,3)8-11-31)23(19-28-20)24-6-5-21(18-29-24)35-14-4-9-30-12-15-34-16-13-30/h5-6,18-19H,4,7-17H2,1-3H3,(H,32,33)
InChIKeyMLROOSLXKJRPHF-UHFFFAOYSA-N
XLogP3.81
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-methylprop-2-enoxy)-2-pyridinyl]-3-pyridinyl]acetic acid
CID 146281947
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(2-methoxyphenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142398956
propan-2-yl 2-[5-[5-[2-(3,5-difluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate
CID 135216719
2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]acetic acid
CID 135216798
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid
CID 135216211
propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate
CID 153377886
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(3-fluoro-4-methylphenoxy)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid
CID 146282137
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(2-phenylethoxy)phenyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142398928
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(3-fluoropropoxy)-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146281916
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(5-methoxypentoxy)-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146277375
4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methyl-5-[5-[2-(2,4,6-trifluorophenyl)ethoxy]-2-pyridinyl]pyridine;formic acid;2-methylpropan-2-ol
CID 142398948
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(oxetan-3-yl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146277206

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid (CID 146281938) is 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid is Cc1ncc(-c2ccc(OCCCN3CCOCC3)cn2)c(N2CCC(C)(C)CC2)c1CC(=O)O.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid?
The InChIKey is MLROOSLXKJRPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4/c1-20-22(17-25(32)33)26(31-10-7-27(2,3)8-11-31)23(19-28-20)24-6-5-21(18-29-24)35-14-4-9-30-12-15-34-16-13-30/h5-6,18-19H,4,7-17H2,1-3H3,(H,32,33).
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid?
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid has a molecular weight of 482.63 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 146281938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).