3-[[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-dihydroinden-2-yl]methyl]piperidine-2,6-dione

C25H34N4O3 — CID 177194822

IUPAC3-[[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-dihydroinden-2-yl]methyl]piperidine-2,6-dione
SMILESO=C1CCC(CC2Cc3cc(N4CCN(CC5CCNCC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H34N4O3/c30-23-4-1-18(25(32)27-23)13-20-14-19-15-21(2-3-22(19)24(20)31)29-11-9-28(10-12-29)16-17-5-7-26-8-6-17/h2-3,15,17-18,20,26H,1,4-14,16H2,(H,27,30,32)
InChIKeyMHZQRKBAHMPLBG-UHFFFAOYSA-N
MW438.57 g/mol
LogP1.61
Rot. Bonds5

About 3-[[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-dihydroinden-2-yl]methyl]piperidine-2,6-dione

3-[[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-dihydroinden-2-yl]methyl]piperidine-2,6-dione (PubChem CID 177194822) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 3-[[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-dihydroinden-2-yl]methyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-dihydroinden-2-yl]methyl]piperidine-2,6-dione
PubChem CID177194822
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name3-[[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-dihydroinden-2-yl]methyl]piperidine-2,6-dione
SMILESO=C1CCC(CC2Cc3cc(N4CCN(CC5CCNCC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H34N4O3/c30-23-4-1-18(25(32)27-23)13-20-14-19-15-21(2-3-22(19)24(20)31)29-11-9-28(10-12-29)16-17-5-7-26-8-6-17/h2-3,15,17-18,20,26H,1,4-14,16H2,(H,27,30,32)
InChIKeyMHZQRKBAHMPLBG-UHFFFAOYSA-N
XLogP1.61
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[1-methyl-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155673280
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperidin-4-ylmethoxy)cyclohexyl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 165136505
(3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171657570
3-[[5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyridinyl]amino]piperidine-2,6-dione
CID 177300792
(3S)-3-[6-[4-(2-azaspiro[3.5]nonan-7-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171656880
3-[5-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175880194
3-[5-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 159474291
3-[3-methyl-2-oxo-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 175889645
4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbaldehyde
CID 178160768
3-[2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-4-pyridinyl]piperidine-2,6-dione
CID 166113557
2-(2,6-dioxopiperidin-3-yl)-5-[2-(piperidin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]isoindole-1,3-dione
CID 167091176
3-[3-oxo-6-[4-[[1-(2-piperidin-4-ylethyl)piperidin-4-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171510727

Frequently Asked Questions

What is the IUPAC name of 3-[[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-dihydroinden-2-yl]methyl]piperidine-2,6-dione?
The IUPAC name of 3-[[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-dihydroinden-2-yl]methyl]piperidine-2,6-dione (CID 177194822) is 3-[[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-dihydroinden-2-yl]methyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-dihydroinden-2-yl]methyl]piperidine-2,6-dione?
The canonical SMILES for 3-[[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-dihydroinden-2-yl]methyl]piperidine-2,6-dione is O=C1CCC(CC2Cc3cc(N4CCN(CC5CCNCC5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-dihydroinden-2-yl]methyl]piperidine-2,6-dione?
The InChIKey is MHZQRKBAHMPLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c30-23-4-1-18(25(32)27-23)13-20-14-19-15-21(2-3-22(19)24(20)31)29-11-9-28(10-12-29)16-17-5-7-26-8-6-17/h2-3,15,17-18,20,26H,1,4-14,16H2,(H,27,30,32).
What are the key properties of 3-[[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-dihydroinden-2-yl]methyl]piperidine-2,6-dione?
3-[[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-dihydroinden-2-yl]methyl]piperidine-2,6-dione has a molecular weight of 438.57 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-dihydroinden-2-yl]methyl]piperidine-2,6-dione is sourced from PubChem (CID 177194822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).