2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C20H29BrN2O4 — CID 134538444

IUPAC2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C=O)c(Br)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C20H29BrN2O4/c1-12-14(17(18(25)26)27-19(2,3)4)16(15(21)13(11-24)22-12)23-9-7-20(5,6)8-10-23/h11,17H,7-10H2,1-6H3,(H,25,26)
InChIKeyWEPMWJNPPSHOMK-UHFFFAOYSA-N
MW441.37 g/mol
LogP4.53
Rot. Bonds5

About 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134538444) has the molecular formula C20H29BrN2O4 and a molecular weight of 441.37 g/mol. Its IUPAC name is 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID134538444
Molecular FormulaC20H29BrN2O4
Molecular Weight441.37 g/mol
Exact Mass440.13
IUPAC Name2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C=O)c(Br)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C20H29BrN2O4/c1-12-14(17(18(25)26)27-19(2,3)4)16(15(21)13(11-24)22-12)23-9-7-20(5,6)8-10-23/h11,17H,7-10H2,1-6H3,(H,25,26)
InChIKeyWEPMWJNPPSHOMK-UHFFFAOYSA-N
XLogP4.53
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134538444) is 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C=O)c(Br)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is WEPMWJNPPSHOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O4/c1-12-14(17(18(25)26)27-19(2,3)4)16(15(21)13(11-24)22-12)23-9-7-20(5,6)8-10-23/h11,17H,7-10H2,1-6H3,(H,25,26).
What are the key properties of 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 441.37 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134538444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).