3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid

C19H23N3O2 — CID 69319355

IUPAC3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid
SMILESC[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)O)cc2)C[C@H](C)N1
InChIInChI=1S/C19H23N3O2/c1-13-10-22(11-14(2)21-13)12-15-5-7-16(8-6-15)17-4-3-9-20-18(17)19(23)24/h3-9,13-14,21H,10-12H2,1-2H3,(H,23,24)/t13-,14+
InChIKeyRUCHPMMHBYZORJ-OKILXGFUSA-N
MW325.41 g/mol
LogP2.63
Rot. Bonds4

About 3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid

3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 69319355) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid
PubChem CID69319355
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid
SMILESC[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)O)cc2)C[C@H](C)N1
InChIInChI=1S/C19H23N3O2/c1-13-10-22(11-14(2)21-13)12-15-5-7-16(8-6-15)17-4-3-9-20-18(17)19(23)24/h3-9,13-14,21H,10-12H2,1-2H3,(H,23,24)/t13-,14+
InChIKeyRUCHPMMHBYZORJ-OKILXGFUSA-N
XLogP2.63
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid (CID 69319355) is 3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid is C[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)O)cc2)C[C@H](C)N1.
What is the InChIKey of 3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is RUCHPMMHBYZORJ-OKILXGFUSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-13-10-22(11-14(2)21-13)12-15-5-7-16(8-6-15)17-4-3-9-20-18(17)19(23)24/h3-9,13-14,21H,10-12H2,1-2H3,(H,23,24)/t13-,14+.
What are the key properties of 3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid?
3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 325.41 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 69319355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).