3-[4-[4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]piperazin-1-yl]pyrazol-1-yl]piperidine-2,6-dione

C20H31N7O3 — CID 167463550

IUPAC3-[4-[4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]piperazin-1-yl]pyrazol-1-yl]piperidine-2,6-dione
SMILESNC1CCN(C(=O)CCN2CCN(c3cnn(C4CCC(=O)NC4=O)c3)CC2)CC1
InChIInChI=1S/C20H31N7O3/c21-15-3-7-26(8-4-15)19(29)5-6-24-9-11-25(12-10-24)16-13-22-27(14-16)17-1-2-18(28)23-20(17)30/h13-15,17H,1-12,21H2,(H,23,28,30)
InChIKeyCELUVUYDAUFXFW-UHFFFAOYSA-N
MW417.51 g/mol
LogP-0.68
Rot. Bonds5

About 3-[4-[4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]piperazin-1-yl]pyrazol-1-yl]piperidine-2,6-dione

3-[4-[4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]piperazin-1-yl]pyrazol-1-yl]piperidine-2,6-dione (PubChem CID 167463550) has the molecular formula C20H31N7O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-[4-[4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]piperazin-1-yl]pyrazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]piperazin-1-yl]pyrazol-1-yl]piperidine-2,6-dione
PubChem CID167463550
Molecular FormulaC20H31N7O3
Molecular Weight417.51 g/mol
Exact Mass417.25
IUPAC Name3-[4-[4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]piperazin-1-yl]pyrazol-1-yl]piperidine-2,6-dione
SMILESNC1CCN(C(=O)CCN2CCN(c3cnn(C4CCC(=O)NC4=O)c3)CC2)CC1
InChIInChI=1S/C20H31N7O3/c21-15-3-7-26(8-4-15)19(29)5-6-24-9-11-25(12-10-24)16-13-22-27(14-16)17-1-2-18(28)23-20(17)30/h13-15,17H,1-12,21H2,(H,23,28,30)
InChIKeyCELUVUYDAUFXFW-UHFFFAOYSA-N
XLogP-0.68
TPSA116.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]piperazin-1-yl]-2-methoxyphenyl]piperidine-2,6-dione
CID 170004132
3-[4-[4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]piperazin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
CID 167463482
1-(4-aminopiperidin-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 39311838
1-[4-[4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]piperazin-1-yl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione
CID 167463656
3-[4-(4-piperazin-1-ylphenyl)pyrazol-1-yl]piperidine-2,6-dione
CID 135273233
3-(4-bromopyrazol-1-yl)piperidine-2,6-dione
CID 135273234
3-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982806
2-(2,6-dioxopiperidin-3-yl)-5-[[6-oxo-6-[4-(4-piperidin-1-ylpyrazol-1-yl)piperidin-1-yl]hexyl]amino]isoindole-1,3-dione
CID 166993567
2-[1-[3-(4-pyridin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]acetic acid
CID 21462820
4-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 177098397
3-amino-N-[(3S)-1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide
CID 175199942
2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]isoindole-1,3-dione
CID 134414030

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]piperazin-1-yl]pyrazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]piperazin-1-yl]pyrazol-1-yl]piperidine-2,6-dione (CID 167463550) is 3-[4-[4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]piperazin-1-yl]pyrazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]piperazin-1-yl]pyrazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]piperazin-1-yl]pyrazol-1-yl]piperidine-2,6-dione is NC1CCN(C(=O)CCN2CCN(c3cnn(C4CCC(=O)NC4=O)c3)CC2)CC1.
What is the InChIKey of 3-[4-[4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]piperazin-1-yl]pyrazol-1-yl]piperidine-2,6-dione?
The InChIKey is CELUVUYDAUFXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O3/c21-15-3-7-26(8-4-15)19(29)5-6-24-9-11-25(12-10-24)16-13-22-27(14-16)17-1-2-18(28)23-20(17)30/h13-15,17H,1-12,21H2,(H,23,28,30).
What are the key properties of 3-[4-[4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]piperazin-1-yl]pyrazol-1-yl]piperidine-2,6-dione?
3-[4-[4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]piperazin-1-yl]pyrazol-1-yl]piperidine-2,6-dione has a molecular weight of 417.51 g/mol, XLogP of -0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]piperazin-1-yl]pyrazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167463550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).