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

C21H27N3O3 — CID 135216314

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-methoxy-4-pyridinyl)-2-methyl-3-pyridinyl]acetic acid
SMILESCOc1cc(-c2cnc(C)c(CC(=O)O)c2N2CCC(C)(C)CC2)ccn1
InChIInChI=1S/C21H27N3O3/c1-14-16(12-19(25)26)20(24-9-6-21(2,3)7-10-24)17(13-23-14)15-5-8-22-18(11-15)27-4/h5,8,11,13H,6-7,9-10,12H2,1-4H3,(H,25,26)
InChIKeyHCXXJPRCSNTDIC-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.71
Rot. Bonds5

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

2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-methoxy-4-pyridinyl)-2-methyl-3-pyridinyl]acetic acid (PubChem CID 135216314) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-methoxy-4-pyridinyl)-2-methyl-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-methoxy-4-pyridinyl)-2-methyl-3-pyridinyl]acetic acid
PubChem CID135216314
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-methoxy-4-pyridinyl)-2-methyl-3-pyridinyl]acetic acid
SMILESCOc1cc(-c2cnc(C)c(CC(=O)O)c2N2CCC(C)(C)CC2)ccn1
InChIInChI=1S/C21H27N3O3/c1-14-16(12-19(25)26)20(24-9-6-21(2,3)7-10-24)17(13-23-14)15-5-8-22-18(11-15)27-4/h5,8,11,13H,6-7,9-10,12H2,1-4H3,(H,25,26)
InChIKeyHCXXJPRCSNTDIC-UHFFFAOYSA-N
XLogP3.71
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.71
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)-5-(2-methoxy-4-pyridinyl)-2-methyl-3-pyridinyl]acetic acid?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-methoxy-4-pyridinyl)-2-methyl-3-pyridinyl]acetic acid (CID 135216314) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-methoxy-4-pyridinyl)-2-methyl-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-methoxy-4-pyridinyl)-2-methyl-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-methoxy-4-pyridinyl)-2-methyl-3-pyridinyl]acetic acid is COc1cc(-c2cnc(C)c(CC(=O)O)c2N2CCC(C)(C)CC2)ccn1.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-methoxy-4-pyridinyl)-2-methyl-3-pyridinyl]acetic acid?
The InChIKey is HCXXJPRCSNTDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-14-16(12-19(25)26)20(24-9-6-21(2,3)7-10-24)17(13-23-14)15-5-8-22-18(11-15)27-4/h5,8,11,13H,6-7,9-10,12H2,1-4H3,(H,25,26).
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-methoxy-4-pyridinyl)-2-methyl-3-pyridinyl]acetic acid?
2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-methoxy-4-pyridinyl)-2-methyl-3-pyridinyl]acetic acid has a molecular weight of 369.47 g/mol, XLogP of 3.71, 5 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)-5-(2-methoxy-4-pyridinyl)-2-methyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 135216314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).