2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol

C20H33BrN2O3 — CID 145227459

IUPAC2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.Cc1nc(C)c(CC(=O)O)c(N2CCC(C)(C)CC2)c1Br
InChIInChI=1S/C16H23BrN2O2.C4H10O/c1-10-12(9-13(20)21)15(14(17)11(2)18-10)19-7-5-16(3,4)6-8-19;1-4(2,3)5/h5-9H2,1-4H3,(H,20,21);5H,1-3H3
InChIKeyWVGFXNFWJRHXPN-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.49
Rot. Bonds3

About 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol

2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol (PubChem CID 145227459) has the molecular formula C20H33BrN2O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

Compound Name2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
PubChem CID145227459
Molecular FormulaC20H33BrN2O3
Molecular Weight429.40 g/mol
Exact Mass428.17
IUPAC Name2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.Cc1nc(C)c(CC(=O)O)c(N2CCC(C)(C)CC2)c1Br
InChIInChI=1S/C16H23BrN2O2.C4H10O/c1-10-12(9-13(20)21)15(14(17)11(2)18-10)19-7-5-16(3,4)6-8-19;1-4(2,3)5/h5-9H2,1-4H3,(H,20,21);5H,1-3H3
InChIKeyWVGFXNFWJRHXPN-UHFFFAOYSA-N
XLogP4.49
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol with MolForge

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Related Compounds

2-[4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2,5-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 145258056
2-[5-[4-(cyanomethyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 145227461
2-methylpropan-2-ol;propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-ethynyl-2-methyl-3-pyridinyl]acetate
CID 145258016
3-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-oxo-2-propan-2-yloxyethyl)pyridine-2-carboxylic acid
CID 126582126
2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-fluorophenyl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142398914
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(2-phenylphenyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142398821
2-[5-(3,5-difluoro-4-methoxyphenyl)-6-[(dimethylamino)methyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142398823
6-[6-[5-(carboxymethyl)-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol
CID 142399036
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142399064
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-fluoro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142399072
2-[5-[3,3-bis[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 145400457
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142398931

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
The IUPAC name of 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol (CID 145227459) is 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol.
What is the SMILES notation for 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
The canonical SMILES for 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.Cc1nc(C)c(CC(=O)O)c(N2CCC(C)(C)CC2)c1Br.
What is the InChIKey of 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
The InChIKey is WVGFXNFWJRHXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2.C4H10O/c1-10-12(9-13(20)21)15(14(17)11(2)18-10)19-7-5-16(3,4)6-8-19;1-4(2,3)5/h5-9H2,1-4H3,(H,20,21);5H,1-3H3.
What are the key properties of 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol has a molecular weight of 429.40 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 145227459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).