3-morpholin-4-ylpropyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate

C21H38N4O4 — CID 58135811

IUPAC3-morpholin-4-ylpropyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate
SMILESCN1CCN(C2CCN(C(=O)CCC(=O)OCCCN3CCOCC3)CC2)CC1
InChIInChI=1S/C21H38N4O4/c1-22-10-12-24(13-11-22)19-5-8-25(9-6-19)20(26)3-4-21(27)29-16-2-7-23-14-17-28-18-15-23/h19H,2-18H2,1H3
InChIKeyATPXGXGVFDLLFR-UHFFFAOYSA-N
MW410.56 g/mol
LogP0.27
Rot. Bonds8

About 3-morpholin-4-ylpropyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate

3-morpholin-4-ylpropyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate (PubChem CID 58135811) has the molecular formula C21H38N4O4 and a molecular weight of 410.56 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Name3-morpholin-4-ylpropyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate
PubChem CID58135811
Molecular FormulaC21H38N4O4
Molecular Weight410.56 g/mol
Exact Mass410.29
IUPAC Name3-morpholin-4-ylpropyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate
SMILESCN1CCN(C2CCN(C(=O)CCC(=O)OCCCN3CCOCC3)CC2)CC1
InChIInChI=1S/C21H38N4O4/c1-22-10-12-24(13-11-22)19-5-8-25(9-6-19)20(26)3-4-21(27)29-16-2-7-23-14-17-28-18-15-23/h19H,2-18H2,1H3
InChIKeyATPXGXGVFDLLFR-UHFFFAOYSA-N
XLogP0.27
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylpropyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of 3-morpholin-4-ylpropyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate (CID 58135811) is 3-morpholin-4-ylpropyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for 3-morpholin-4-ylpropyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for 3-morpholin-4-ylpropyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate is CN1CCN(C2CCN(C(=O)CCC(=O)OCCCN3CCOCC3)CC2)CC1.
What is the InChIKey of 3-morpholin-4-ylpropyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate?
The InChIKey is ATPXGXGVFDLLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O4/c1-22-10-12-24(13-11-22)19-5-8-25(9-6-19)20(26)3-4-21(27)29-16-2-7-23-14-17-28-18-15-23/h19H,2-18H2,1H3.
What are the key properties of 3-morpholin-4-ylpropyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate?
3-morpholin-4-ylpropyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate has a molecular weight of 410.56 g/mol, XLogP of 0.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylpropyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 58135811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).