4-[4-[4-[3-(4-cyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]butyl]piperidine-1-carboxylic acid

C24H32N4O5 — CID 151567347

IUPAC4-[4-[4-[3-(4-cyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]butyl]piperidine-1-carboxylic acid
SMILESN#Cc1ccc(OCCCN2CCN(CCCCC3CCN(C(=O)O)CC3)C(=O)C2=O)cc1
InChIInChI=1S/C24H32N4O5/c25-18-20-5-7-21(8-6-20)33-17-3-12-27-16-15-26(22(29)23(27)30)11-2-1-4-19-9-13-28(14-10-19)24(31)32/h5-8,19H,1-4,9-17H2,(H,31,32)
InChIKeyQDRXMMVYWZNYEK-UHFFFAOYSA-N
MW456.54 g/mol
LogP2.56
Rot. Bonds10

About 4-[4-[4-[3-(4-cyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]butyl]piperidine-1-carboxylic acid

4-[4-[4-[3-(4-cyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]butyl]piperidine-1-carboxylic acid (PubChem CID 151567347) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is 4-[4-[4-[3-(4-cyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]butyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-[3-(4-cyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]butyl]piperidine-1-carboxylic acid
PubChem CID151567347
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC Name4-[4-[4-[3-(4-cyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]butyl]piperidine-1-carboxylic acid
SMILESN#Cc1ccc(OCCCN2CCN(CCCCC3CCN(C(=O)O)CC3)C(=O)C2=O)cc1
InChIInChI=1S/C24H32N4O5/c25-18-20-5-7-21(8-6-20)33-17-3-12-27-16-15-26(22(29)23(27)30)11-2-1-4-19-9-13-28(14-10-19)24(31)32/h5-8,19H,1-4,9-17H2,(H,31,32)
InChIKeyQDRXMMVYWZNYEK-UHFFFAOYSA-N
XLogP2.56
TPSA114.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile
CID 67131883
4-[3-[4-[3-(4-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile
CID 58996405
4-(3-pyridin-4-yloxypropyl)piperidine-1-carboxylic acid
CID 154254683
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
4-[3-(2,3-dioxopiperazin-1-yl)propoxy]benzonitrile
CID 22122214
4-[3-[4-[3-(3-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile
CID 58996445
4-[[(4-cyanobenzoyl)-methylamino]methyl]piperidine-1-carboxylic acid
CID 141379176
4-[3-(7-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 67132038
4-[4-(4-cyanophenoxy)cyclohexyl]oxypiperidine-1-carboxylic acid
CID 71224929
4-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylic acid
CID 150205283
4-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethoxy]benzonitrile
CID 60543115
4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile
CID 67132046

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-(4-cyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]butyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[4-[3-(4-cyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]butyl]piperidine-1-carboxylic acid (CID 151567347) is 4-[4-[4-[3-(4-cyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]butyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-[3-(4-cyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]butyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-[3-(4-cyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]butyl]piperidine-1-carboxylic acid is N#Cc1ccc(OCCCN2CCN(CCCCC3CCN(C(=O)O)CC3)C(=O)C2=O)cc1.
What is the InChIKey of 4-[4-[4-[3-(4-cyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]butyl]piperidine-1-carboxylic acid?
The InChIKey is QDRXMMVYWZNYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5/c25-18-20-5-7-21(8-6-20)33-17-3-12-27-16-15-26(22(29)23(27)30)11-2-1-4-19-9-13-28(14-10-19)24(31)32/h5-8,19H,1-4,9-17H2,(H,31,32).
What are the key properties of 4-[4-[4-[3-(4-cyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]butyl]piperidine-1-carboxylic acid?
4-[4-[4-[3-(4-cyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]butyl]piperidine-1-carboxylic acid has a molecular weight of 456.54 g/mol, XLogP of 2.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[3-(4-cyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]butyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 151567347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).