3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate

C20H34N4O4 — CID 58135851

IUPAC3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate
SMILESCN1CCC(N2CCN(C(=O)C(=O)OCCCN3CCCCC3=O)CC2)CC1
InChIInChI=1S/C20H34N4O4/c1-21-10-6-17(7-11-21)22-12-14-24(15-13-22)19(26)20(27)28-16-4-9-23-8-3-2-5-18(23)25/h17H,2-16H2,1H3
InChIKeyZBCMCEMPKMSDQN-UHFFFAOYSA-N
MW394.52 g/mol
LogP0.17
Rot. Bonds5

About 3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate

3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate (PubChem CID 58135851) has the molecular formula C20H34N4O4 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate
PubChem CID58135851
Molecular FormulaC20H34N4O4
Molecular Weight394.52 g/mol
Exact Mass394.26
IUPAC Name3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate
SMILESCN1CCC(N2CCN(C(=O)C(=O)OCCCN3CCCCC3=O)CC2)CC1
InChIInChI=1S/C20H34N4O4/c1-21-10-6-17(7-11-21)22-12-14-24(15-13-22)19(26)20(27)28-16-4-9-23-8-3-2-5-18(23)25/h17H,2-16H2,1H3
InChIKeyZBCMCEMPKMSDQN-UHFFFAOYSA-N
XLogP0.17
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate?
The IUPAC name of 3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate (CID 58135851) is 3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate.
What is the SMILES notation for 3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate?
The canonical SMILES for 3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate is CN1CCC(N2CCN(C(=O)C(=O)OCCCN3CCCCC3=O)CC2)CC1.
What is the InChIKey of 3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate?
The InChIKey is ZBCMCEMPKMSDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O4/c1-21-10-6-17(7-11-21)22-12-14-24(15-13-22)19(26)20(27)28-16-4-9-23-8-3-2-5-18(23)25/h17H,2-16H2,1H3.
What are the key properties of 3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate?
3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate has a molecular weight of 394.52 g/mol, XLogP of 0.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate is sourced from PubChem (CID 58135851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).