3-[4-[3,4-dioxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobuten-1-yl]piperazin-1-yl]propanenitrile

C20H31N5O2 — CID 53371304

IUPAC3-[4-[3,4-dioxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobuten-1-yl]piperazin-1-yl]propanenitrile
SMILESCC1(C)CC(Nc2c(N3CCN(CCC#N)CC3)c(=O)c2=O)CC(C)(C)N1
InChIInChI=1S/C20H31N5O2/c1-19(2)12-14(13-20(3,4)23-19)22-15-16(18(27)17(15)26)25-10-8-24(9-11-25)7-5-6-21/h14,22-23H,5,7-13H2,1-4H3
InChIKeyKIQRMINMMOKMCQ-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.04
Rot. Bonds5

About 3-[4-[3,4-dioxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobuten-1-yl]piperazin-1-yl]propanenitrile

3-[4-[3,4-dioxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobuten-1-yl]piperazin-1-yl]propanenitrile (PubChem CID 53371304) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 3-[4-[3,4-dioxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobuten-1-yl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[3,4-dioxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobuten-1-yl]piperazin-1-yl]propanenitrile
PubChem CID53371304
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name3-[4-[3,4-dioxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobuten-1-yl]piperazin-1-yl]propanenitrile
SMILESCC1(C)CC(Nc2c(N3CCN(CCC#N)CC3)c(=O)c2=O)CC(C)(C)N1
InChIInChI=1S/C20H31N5O2/c1-19(2)12-14(13-20(3,4)23-19)22-15-16(18(27)17(15)26)25-10-8-24(9-11-25)7-5-6-21/h14,22-23H,5,7-13H2,1-4H3
InChIKeyKIQRMINMMOKMCQ-UHFFFAOYSA-N
XLogP1.04
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,4-dioxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobuten-1-yl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[3,4-dioxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobuten-1-yl]piperazin-1-yl]propanenitrile (CID 53371304) is 3-[4-[3,4-dioxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobuten-1-yl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[3,4-dioxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobuten-1-yl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[3,4-dioxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobuten-1-yl]piperazin-1-yl]propanenitrile is CC1(C)CC(Nc2c(N3CCN(CCC#N)CC3)c(=O)c2=O)CC(C)(C)N1.
What is the InChIKey of 3-[4-[3,4-dioxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobuten-1-yl]piperazin-1-yl]propanenitrile?
The InChIKey is KIQRMINMMOKMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-19(2)12-14(13-20(3,4)23-19)22-15-16(18(27)17(15)26)25-10-8-24(9-11-25)7-5-6-21/h14,22-23H,5,7-13H2,1-4H3.
What are the key properties of 3-[4-[3,4-dioxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobuten-1-yl]piperazin-1-yl]propanenitrile?
3-[4-[3,4-dioxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobuten-1-yl]piperazin-1-yl]propanenitrile has a molecular weight of 373.50 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,4-dioxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobuten-1-yl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 53371304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).