2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate

C20H34N4O4 — CID 58135844

IUPAC2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate
SMILESCN1CCN(C2CCN(C(=O)CCC(=O)OCCN3CCCC3=O)CC2)CC1
InChIInChI=1S/C20H34N4O4/c1-21-11-13-22(14-12-21)17-6-9-24(10-7-17)19(26)4-5-20(27)28-16-15-23-8-2-3-18(23)25/h17H,2-16H2,1H3
InChIKeyHUECAVHWBMJCOC-UHFFFAOYSA-N
MW394.52 g/mol
LogP0.17
Rot. Bonds7

About 2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate

2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate (PubChem CID 58135844) has the molecular formula C20H34N4O4 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Name2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate
PubChem CID58135844
Molecular FormulaC20H34N4O4
Molecular Weight394.52 g/mol
Exact Mass394.26
IUPAC Name2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate
SMILESCN1CCN(C2CCN(C(=O)CCC(=O)OCCN3CCCC3=O)CC2)CC1
InChIInChI=1S/C20H34N4O4/c1-21-11-13-22(14-12-21)17-6-9-24(10-7-17)19(26)4-5-20(27)28-16-15-23-8-2-3-18(23)25/h17H,2-16H2,1H3
InChIKeyHUECAVHWBMJCOC-UHFFFAOYSA-N
XLogP0.17
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate (CID 58135844) is 2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for 2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for 2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate is CN1CCN(C2CCN(C(=O)CCC(=O)OCCN3CCCC3=O)CC2)CC1.
What is the InChIKey of 2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate?
The InChIKey is HUECAVHWBMJCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O4/c1-21-11-13-22(14-12-21)17-6-9-24(10-7-17)19(26)4-5-20(27)28-16-15-23-8-2-3-18(23)25/h17H,2-16H2,1H3.
What are the key properties of 2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate?
2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate has a molecular weight of 394.52 g/mol, XLogP of 0.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 58135844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).