6-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid

C19H21N3O4 — CID 122053129

IUPAC6-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2CCN(c3cccc(C(=O)O)n3)CC2)ccc1C
InChIInChI=1S/C19H21N3O4/c1-13-6-7-14(12-16(13)26-2)18(23)22-10-8-21(9-11-22)17-5-3-4-15(20-17)19(24)25/h3-7,12H,8-11H2,1-2H3,(H,24,25)
InChIKeyPCWKTHZSEMQVKP-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.06
Rot. Bonds4

About 6-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid

6-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid (PubChem CID 122053129) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 6-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid
PubChem CID122053129
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name6-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2CCN(c3cccc(C(=O)O)n3)CC2)ccc1C
InChIInChI=1S/C19H21N3O4/c1-13-6-7-14(12-16(13)26-2)18(23)22-10-8-21(9-11-22)17-5-3-4-15(20-17)19(24)25/h3-7,12H,8-11H2,1-2H3,(H,24,25)
InChIKeyPCWKTHZSEMQVKP-UHFFFAOYSA-N
XLogP2.06
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methoxy-4-methylphenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 133297538
(3-methoxy-4-methylphenyl)-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 133297540
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 17471283
(3,4-dimethoxyphenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108754706
(3-methoxy-4-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]methanone
CID 53203626
[4-methoxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 53323847
[4-(3,5-difluorobenzoyl)piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 55808045
cyclopentyl-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone
CID 38391613
(3,4-dimethylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 51143320
(2S)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 124686905
(3,4-dimethoxyphenyl)-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748559
[4-(2-tert-butylpyrimidin-4-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 133334317

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid (CID 122053129) is 6-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid is COc1cc(C(=O)N2CCN(c3cccc(C(=O)O)n3)CC2)ccc1C.
What is the InChIKey of 6-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is PCWKTHZSEMQVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-13-6-7-14(12-16(13)26-2)18(23)22-10-8-21(9-11-22)17-5-3-4-15(20-17)19(24)25/h3-7,12H,8-11H2,1-2H3,(H,24,25).
What are the key properties of 6-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid?
6-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 355.39 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 122053129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).