2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(2-pyridin-2-ylethoxy)phenyl]-3-pyridinyl]acetic acid

C29H35N3O3 — CID 138497862

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(2-pyridin-2-ylethoxy)phenyl]-3-pyridinyl]acetic acid
SMILESCc1nc(C)c(-c2ccc(OCCc3ccccn3)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C29H35N3O3/c1-20-25(19-26(33)34)28(32-16-13-29(3,4)14-17-32)27(21(2)31-20)22-8-10-24(11-9-22)35-18-12-23-7-5-6-15-30-23/h5-11,15H,12-14,16-19H2,1-4H3,(H,33,34)
InChIKeyWCPJOUBSXAIVSX-UHFFFAOYSA-N
MW473.62 g/mol
LogP5.64
Rot. Bonds8

About 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(2-pyridin-2-ylethoxy)phenyl]-3-pyridinyl]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(2-pyridin-2-ylethoxy)phenyl]-3-pyridinyl]acetic acid (PubChem CID 138497862) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(2-pyridin-2-ylethoxy)phenyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(2-pyridin-2-ylethoxy)phenyl]-3-pyridinyl]acetic acid
PubChem CID138497862
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(2-pyridin-2-ylethoxy)phenyl]-3-pyridinyl]acetic acid
SMILESCc1nc(C)c(-c2ccc(OCCc3ccccn3)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C29H35N3O3/c1-20-25(19-26(33)34)28(32-16-13-29(3,4)14-17-32)27(21(2)31-20)22-8-10-24(11-9-22)35-18-12-23-7-5-6-15-30-23/h5-11,15H,12-14,16-19H2,1-4H3,(H,33,34)
InChIKeyWCPJOUBSXAIVSX-UHFFFAOYSA-N
XLogP5.64
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid
CID 126590251
ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(4-propoxyphenyl)phenyl]-3-pyridinyl]acetate
CID 135141099
2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid
CID 145258102
2-[6-(acetamidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid
CID 126582082
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-hydroxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid
CID 126582272
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-[4-[2-(4-methylphenyl)ethoxy]phenyl]-6-prop-2-ynimidoyl-3-pyridinyl]acetic acid
CID 142398933
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[(1,3-oxazol-4-ylmethylamino)methyl]-3-pyridinyl]acetic acid
CID 126582045
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)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-3-pyridinyl]acetic acid
CID 135216418
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid
CID 126582047

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(2-pyridin-2-ylethoxy)phenyl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(2-pyridin-2-ylethoxy)phenyl]-3-pyridinyl]acetic acid (CID 138497862) is 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(2-pyridin-2-ylethoxy)phenyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(2-pyridin-2-ylethoxy)phenyl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(2-pyridin-2-ylethoxy)phenyl]-3-pyridinyl]acetic acid is Cc1nc(C)c(-c2ccc(OCCc3ccccn3)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)O.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(2-pyridin-2-ylethoxy)phenyl]-3-pyridinyl]acetic acid?
The InChIKey is WCPJOUBSXAIVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-20-25(19-26(33)34)28(32-16-13-29(3,4)14-17-32)27(21(2)31-20)22-8-10-24(11-9-22)35-18-12-23-7-5-6-15-30-23/h5-11,15H,12-14,16-19H2,1-4H3,(H,33,34).
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(2-pyridin-2-ylethoxy)phenyl]-3-pyridinyl]acetic acid?
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(2-pyridin-2-ylethoxy)phenyl]-3-pyridinyl]acetic acid has a molecular weight of 473.62 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(2-pyridin-2-ylethoxy)phenyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 138497862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).