2-[5-(1,3-benzodioxol-5-yl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C26H34N2O5 — CID 135206544

IUPAC2-[5-(1,3-benzodioxol-5-yl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ncc(-c2ccc3c(c2)OCO3)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H34N2O5/c1-16-21(23(24(29)30)33-25(2,3)4)22(28-11-9-26(5,6)10-12-28)18(14-27-16)17-7-8-19-20(13-17)32-15-31-19/h7-8,13-14,23H,9-12,15H2,1-6H3,(H,29,30)
InChIKeyJFQKJRIPPSDQLY-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.35
Rot. Bonds5

About 2-[5-(1,3-benzodioxol-5-yl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-(1,3-benzodioxol-5-yl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206544) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-[5-(1,3-benzodioxol-5-yl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-(1,3-benzodioxol-5-yl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID135206544
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name2-[5-(1,3-benzodioxol-5-yl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ncc(-c2ccc3c(c2)OCO3)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H34N2O5/c1-16-21(23(24(29)30)33-25(2,3)4)22(28-11-9-26(5,6)10-12-28)18(14-27-16)17-7-8-19-20(13-17)32-15-31-19/h7-8,13-14,23H,9-12,15H2,1-6H3,(H,29,30)
InChIKeyJFQKJRIPPSDQLY-UHFFFAOYSA-N
XLogP5.35
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-methoxy-3-methylphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146373332
(2S)-2-[5-[3-(3-chlorophenyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146000923
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206982
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135207106
2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluorophenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146373522
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(2-methylpropylamino)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206403
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(2-phenoxyethoxy)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146277275
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(3-methylbutoxy)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146373551
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(4-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206997
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-6-pentyl-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 147701000
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-pyridin-2-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146373326
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-(2,2-dimethylpropoxy)-5-fluoro-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206709

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206544) is 2-[5-(1,3-benzodioxol-5-yl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-(1,3-benzodioxol-5-yl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-(1,3-benzodioxol-5-yl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2ccc3c(c2)OCO3)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[5-(1,3-benzodioxol-5-yl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is JFQKJRIPPSDQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-16-21(23(24(29)30)33-25(2,3)4)22(28-11-9-26(5,6)10-12-28)18(14-27-16)17-7-8-19-20(13-17)32-15-31-19/h7-8,13-14,23H,9-12,15H2,1-6H3,(H,29,30).
What are the key properties of 2-[5-(1,3-benzodioxol-5-yl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-(1,3-benzodioxol-5-yl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 454.57 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzodioxol-5-yl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).