5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methylpyridine-3-carboxylic acid

C20H25N3O2 — CID 143550536

IUPAC5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methylpyridine-3-carboxylic acid
SMILESCc1ncc(N2C[C@@H](C)N(Cc3ccccc3)[C@@H](C)C2)cc1C(=O)O
InChIInChI=1S/C20H25N3O2/c1-14-11-22(18-9-19(20(24)25)16(3)21-10-18)12-15(2)23(14)13-17-7-5-4-6-8-17/h4-10,14-15H,11-13H2,1-3H3,(H,24,25)/t14-,15+
InChIKeyQUAMAXBNHNYPSA-GASCZTMLSA-N
MW339.44 g/mol
LogP3.19
Rot. Bonds4

About 5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methylpyridine-3-carboxylic acid

5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methylpyridine-3-carboxylic acid (PubChem CID 143550536) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methylpyridine-3-carboxylic acid
PubChem CID143550536
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methylpyridine-3-carboxylic acid
SMILESCc1ncc(N2C[C@@H](C)N(Cc3ccccc3)[C@@H](C)C2)cc1C(=O)O
InChIInChI=1S/C20H25N3O2/c1-14-11-22(18-9-19(20(24)25)16(3)21-10-18)12-15(2)23(14)13-17-7-5-4-6-8-17/h4-10,14-15H,11-13H2,1-3H3,(H,24,25)/t14-,15+
InChIKeyQUAMAXBNHNYPSA-GASCZTMLSA-N
XLogP3.19
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methylpyridine-3-carboxylic acid?
The IUPAC name of 5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methylpyridine-3-carboxylic acid (CID 143550536) is 5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methylpyridine-3-carboxylic acid?
The canonical SMILES for 5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methylpyridine-3-carboxylic acid is Cc1ncc(N2C[C@@H](C)N(Cc3ccccc3)[C@@H](C)C2)cc1C(=O)O.
What is the InChIKey of 5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methylpyridine-3-carboxylic acid?
The InChIKey is QUAMAXBNHNYPSA-GASCZTMLSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-14-11-22(18-9-19(20(24)25)16(3)21-10-18)12-15(2)23(14)13-17-7-5-4-6-8-17/h4-10,14-15H,11-13H2,1-3H3,(H,24,25)/t14-,15+.
What are the key properties of 5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methylpyridine-3-carboxylic acid?
5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methylpyridine-3-carboxylic acid has a molecular weight of 339.44 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 143550536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).