2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid

C22H28N4O4 — CID 53094092

IUPAC2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid
SMILESCCCCC(=O)Nc1cnc(N2CCN(c3ccccc3OC)CC2)c(C(=O)O)c1
InChIInChI=1S/C22H28N4O4/c1-3-4-9-20(27)24-16-14-17(22(28)29)21(23-15-16)26-12-10-25(11-13-26)18-7-5-6-8-19(18)30-2/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyJPLMETYAUKWBGI-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.24
Rot. Bonds8

About 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid

2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid (PubChem CID 53094092) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid
PubChem CID53094092
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid
SMILESCCCCC(=O)Nc1cnc(N2CCN(c3ccccc3OC)CC2)c(C(=O)O)c1
InChIInChI=1S/C22H28N4O4/c1-3-4-9-20(27)24-16-14-17(22(28)29)21(23-15-16)26-12-10-25(11-13-26)18-7-5-6-8-19(18)30-2/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyJPLMETYAUKWBGI-UHFFFAOYSA-N
XLogP3.24
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(pentanoylamino)benzamide
CID 3294250
N-butan-2-yl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(pentanoylamino)benzamide
CID 3975573
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid
CID 46362995
5-(decanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide
CID 4546349
N-cyclopropyl-5-(hexanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 4236569
N-cyclohexyl-5-(hexanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 3302040
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]hexanamide
CID 98394961
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid
CID 95075662
5-(butanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide
CID 3541895
5-(decanoylamino)-N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 4603623
N-(3,5-dimethoxyphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 1149684
N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-phenylpropanoylamino)benzamide
CID 1064740

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid (CID 53094092) is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid is CCCCC(=O)Nc1cnc(N2CCN(c3ccccc3OC)CC2)c(C(=O)O)c1.
What is the InChIKey of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid?
The InChIKey is JPLMETYAUKWBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-3-4-9-20(27)24-16-14-17(22(28)29)21(23-15-16)26-12-10-25(11-13-26)18-7-5-6-8-19(18)30-2/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,24,27)(H,28,29).
What are the key properties of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid?
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid has a molecular weight of 412.49 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 53094092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).