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

C24H33N5O3 — CID 155673280

IUPAC3-[1-methyl-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1c2cc(N3CCN(CC4CCNCC4)CC3)ccc2C(=O)N1C1CCC(=O)NC1=O
InChIInChI=1S/C24H33N5O3/c1-16-20-14-18(28-12-10-27(11-13-28)15-17-6-8-25-9-7-17)2-3-19(20)24(32)29(16)21-4-5-22(30)26-23(21)31/h2-3,14,16-17,21,25H,4-13,15H2,1H3,(H,26,30,31)
InChIKeyRLOHMRPBZYOFKF-UHFFFAOYSA-N
MW439.56 g/mol
LogP1.13
Rot. Bonds4

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

3-[1-methyl-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155673280) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-[1-methyl-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[1-methyl-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID155673280
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name3-[1-methyl-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1c2cc(N3CCN(CC4CCNCC4)CC3)ccc2C(=O)N1C1CCC(=O)NC1=O
InChIInChI=1S/C24H33N5O3/c1-16-20-14-18(28-12-10-27(11-13-28)15-17-6-8-25-9-7-17)2-3-19(20)24(32)29(16)21-4-5-22(30)26-23(21)31/h2-3,14,16-17,21,25H,4-13,15H2,1H3,(H,26,30,31)
InChIKeyRLOHMRPBZYOFKF-UHFFFAOYSA-N
XLogP1.13
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.13
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

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperidin-4-ylmethoxy)cyclohexyl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 165136505
benzyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
CID 155769118
3-[[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-dihydroinden-2-yl]methyl]piperidine-2,6-dione
CID 177194822
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
(3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171657570
3-(1-methyl-3-oxo-6-propan-2-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163222672
(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-[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
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 165136867
2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione
CID 156709683
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperidin-4-ylmethyl)phenyl]methyl]piperidin-1-yl]isoindole-1,3-dione
CID 165137740
5-[4-[4-(azetidin-3-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 170739397

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[1-methyl-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155673280) is 3-[1-methyl-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[1-methyl-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[1-methyl-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is CC1c2cc(N3CCN(CC4CCNCC4)CC3)ccc2C(=O)N1C1CCC(=O)NC1=O.
What is the InChIKey of 3-[1-methyl-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is RLOHMRPBZYOFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-16-20-14-18(28-12-10-27(11-13-28)15-17-6-8-25-9-7-17)2-3-19(20)24(32)29(16)21-4-5-22(30)26-23(21)31/h2-3,14,16-17,21,25H,4-13,15H2,1H3,(H,26,30,31).
What are the key properties of 3-[1-methyl-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[1-methyl-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 439.56 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155673280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).