2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid

C22H28N2O3 — CID 56757377

IUPAC2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(N2CCCC(CO)(CCCc3ccccc3)C2)n1
InChIInChI=1S/C22H28N2O3/c1-17-10-11-19(21(26)27)20(23-17)24-14-6-13-22(15-24,16-25)12-5-9-18-7-3-2-4-8-18/h2-4,7-8,10-11,25H,5-6,9,12-16H2,1H3,(H,26,27)
InChIKeyZGQHTMPFILZHDG-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.69
Rot. Bonds7

About 2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid

2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid (PubChem CID 56757377) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid
PubChem CID56757377
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(N2CCCC(CO)(CCCc3ccccc3)C2)n1
InChIInChI=1S/C22H28N2O3/c1-17-10-11-19(21(26)27)20(23-17)24-14-6-13-22(15-24,16-25)12-5-9-18-7-3-2-4-8-18/h2-4,7-8,10-11,25H,5-6,9,12-16H2,1H3,(H,26,27)
InChIKeyZGQHTMPFILZHDG-UHFFFAOYSA-N
XLogP3.69
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid?
The IUPAC name of 2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid (CID 56757377) is 2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid is Cc1ccc(C(=O)O)c(N2CCCC(CO)(CCCc3ccccc3)C2)n1.
What is the InChIKey of 2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid?
The InChIKey is ZGQHTMPFILZHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-17-10-11-19(21(26)27)20(23-17)24-14-6-13-22(15-24,16-25)12-5-9-18-7-3-2-4-8-18/h2-4,7-8,10-11,25H,5-6,9,12-16H2,1H3,(H,26,27).
What are the key properties of 2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid?
2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid has a molecular weight of 368.48 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 56757377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).