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

C29H43N3O3 — CID 146373377

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-methylbutyl)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ncc(-c2ccc(CCC(C)C)cn2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H43N3O3/c1-19(2)9-10-21-11-12-23(31-17-21)22-18-30-20(3)24(26(27(33)34)35-28(4,5)6)25(22)32-15-13-29(7,8)14-16-32/h11-12,17-19,26H,9-10,13-16H2,1-8H3,(H,33,34)
InChIKeyCJTPQYPSDHEWJE-UHFFFAOYSA-N
MW481.68 g/mol
LogP6.61
Rot. Bonds8

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

2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-methylbutyl)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146373377) has the molecular formula C29H43N3O3 and a molecular weight of 481.68 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-methylbutyl)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-methylbutyl)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID146373377
Molecular FormulaC29H43N3O3
Molecular Weight481.68 g/mol
Exact Mass481.33
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-methylbutyl)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ncc(-c2ccc(CCC(C)C)cn2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H43N3O3/c1-19(2)9-10-21-11-12-23(31-17-21)22-18-30-20(3)24(26(27(33)34)35-28(4,5)6)25(22)32-15-13-29(7,8)14-16-32/h11-12,17-19,26H,9-10,13-16H2,1-8H3,(H,33,34)
InChIKeyCJTPQYPSDHEWJE-UHFFFAOYSA-N
XLogP6.61
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-methylbutyl)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-methylbutyl)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146373377) is 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-methylbutyl)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-methylbutyl)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-methylbutyl)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2ccc(CCC(C)C)cn2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-methylbutyl)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is CJTPQYPSDHEWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O3/c1-19(2)9-10-21-11-12-23(31-17-21)22-18-30-20(3)24(26(27(33)34)35-28(4,5)6)25(22)32-15-13-29(7,8)14-16-32/h11-12,17-19,26H,9-10,13-16H2,1-8H3,(H,33,34).
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-methylbutyl)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-methylbutyl)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 481.68 g/mol, XLogP of 6.61, 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-methyl-5-[5-(3-methylbutyl)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146373377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).