2-[4-[3-(4-methylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid

C22H31N5O4 — CID 175527986

IUPAC2-[4-[3-(4-methylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESCN1CCN(c2cccc(C(=O)N3CCN(C(=O)C4CCCN4C(=O)O)CC3)c2)CC1
InChIInChI=1S/C22H31N5O4/c1-23-8-10-24(11-9-23)18-5-2-4-17(16-18)20(28)25-12-14-26(15-13-25)21(29)19-6-3-7-27(19)22(30)31/h2,4-5,16,19H,3,6-15H2,1H3,(H,30,31)
InChIKeyHLDNEURGPWMJRQ-UHFFFAOYSA-N
MW429.52 g/mol
LogP0.87
Rot. Bonds3

About 2-[4-[3-(4-methylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid

2-[4-[3-(4-methylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 175527986) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[4-[3-(4-methylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[3-(4-methylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
PubChem CID175527986
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name2-[4-[3-(4-methylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESCN1CCN(c2cccc(C(=O)N3CCN(C(=O)C4CCCN4C(=O)O)CC3)c2)CC1
InChIInChI=1S/C22H31N5O4/c1-23-8-10-24(11-9-23)18-5-2-4-17(16-18)20(28)25-12-14-26(15-13-25)21(29)19-6-3-7-27(19)22(30)31/h2,4-5,16,19H,3,6-15H2,1H3,(H,30,31)
InChIKeyHLDNEURGPWMJRQ-UHFFFAOYSA-N
XLogP0.87
TPSA87.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-methylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[4-[3-(4-methylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid (CID 175527986) is 2-[4-[3-(4-methylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[4-[3-(4-methylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[4-[3-(4-methylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid is CN1CCN(c2cccc(C(=O)N3CCN(C(=O)C4CCCN4C(=O)O)CC3)c2)CC1.
What is the InChIKey of 2-[4-[3-(4-methylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The InChIKey is HLDNEURGPWMJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-23-8-10-24(11-9-23)18-5-2-4-17(16-18)20(28)25-12-14-26(15-13-25)21(29)19-6-3-7-27(19)22(30)31/h2,4-5,16,19H,3,6-15H2,1H3,(H,30,31).
What are the key properties of 2-[4-[3-(4-methylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
2-[4-[3-(4-methylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid has a molecular weight of 429.52 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-methylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175527986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).