2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid

C20H21N3O6 — CID 122055264

IUPAC2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid
SMILESCOc1cc(OC)cc(C(=O)N2CCN(C(=O)c3cc(C(=O)O)ccn3)CC2)c1
InChIInChI=1S/C20H21N3O6/c1-28-15-9-14(10-16(12-15)29-2)18(24)22-5-7-23(8-6-22)19(25)17-11-13(20(26)27)3-4-21-17/h3-4,9-12H,5-8H2,1-2H3,(H,26,27)
InChIKeyYLHKZPIYPZROHN-UHFFFAOYSA-N
MW399.40 g/mol
LogP1.40
Rot. Bonds5

About 2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid

2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid (PubChem CID 122055264) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid
PubChem CID122055264
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid
SMILESCOc1cc(OC)cc(C(=O)N2CCN(C(=O)c3cc(C(=O)O)ccn3)CC2)c1
InChIInChI=1S/C20H21N3O6/c1-28-15-9-14(10-16(12-15)29-2)18(24)22-5-7-23(8-6-22)19(25)17-11-13(20(26)27)3-4-21-17/h3-4,9-12H,5-8H2,1-2H3,(H,26,27)
InChIKeyYLHKZPIYPZROHN-UHFFFAOYSA-N
XLogP1.40
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971609
2-[3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055956
3-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 32823096
2-(4-phenoxypiperidine-1-carbonyl)pyridine-4-carboxylic acid
CID 122055245
phenyl 4-(3,5-dimethoxybenzoyl)piperazine-1-carboxylate
CID 110365696
3-methoxy-5-(piperidine-1-carbonyl)benzoic acid
CID 58738055
2-(4-methylazepane-1-carbonyl)pyridine-4-carboxylic acid
CID 122055947
[2-(azepane-1-carbonyl)-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109080392
2-[4-(trifluoromethyl)piperidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055905
1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 32823717
(3,5-dimethoxyphenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152981
2-(4-tert-butylazepane-1-carbonyl)pyridine-4-carboxylic acid
CID 122055710

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid (CID 122055264) is 2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid is COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3cc(C(=O)O)ccn3)CC2)c1.
What is the InChIKey of 2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid?
The InChIKey is YLHKZPIYPZROHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-28-15-9-14(10-16(12-15)29-2)18(24)22-5-7-23(8-6-22)19(25)17-11-13(20(26)27)3-4-21-17/h3-4,9-12H,5-8H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid?
2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid has a molecular weight of 399.40 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 122055264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).