3-[3-oxo-7-[[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C24H31N5O4 — CID 167718490

IUPAC3-[3-oxo-7-[[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CN4CCN(C(=O)[C@@H]5CCCCN5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C24H31N5O4/c30-21-8-7-20(22(31)26-21)29-15-18-16(4-3-5-17(18)23(29)32)14-27-10-12-28(13-11-27)24(33)19-6-1-2-9-25-19/h3-5,19-20,25H,1-2,6-15H2,(H,26,30,31)/t19-,20?/m0/s1
InChIKeyGJIRPMLISAUVJQ-XJDOXCRVSA-N
MW453.54 g/mol
LogP0.23
Rot. Bonds4

About 3-[3-oxo-7-[[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167718490) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-[3-oxo-7-[[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-7-[[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167718490
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Name3-[3-oxo-7-[[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CN4CCN(C(=O)[C@@H]5CCCCN5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C24H31N5O4/c30-21-8-7-20(22(31)26-21)29-15-18-16(4-3-5-17(18)23(29)32)14-27-10-12-28(13-11-27)24(33)19-6-1-2-9-25-19/h3-5,19-20,25H,1-2,6-15H2,(H,26,30,31)/t19-,20?/m0/s1
InChIKeyGJIRPMLISAUVJQ-XJDOXCRVSA-N
XLogP0.23
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 50.23
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-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 167723330
3-[7-[[4-(azocan-5-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734383
3-[3-oxo-7-(2-oxo-2-piperidin-1-ylethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171809534
3-[3-oxo-7-[[(2R)-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727207
(2S)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 90005762
3-[7-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740428
3-[7-[[4-amino-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715820
3-[7-[[4-(3-aminooxan-2-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726507
3-[3-oxo-7-(piperazin-4-ium-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetate
CID 145401176
3-[7-[[4-(1-aminocyclopropyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735464
3-[7-[(3-aminopiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728297
3-[7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732257

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-[[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-7-[[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167718490) is 3-[3-oxo-7-[[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-7-[[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-7-[[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CN4CCN(C(=O)[C@@H]5CCCCN5)CC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-7-[[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GJIRPMLISAUVJQ-XJDOXCRVSA-N. The full InChI is InChI=1S/C24H31N5O4/c30-21-8-7-20(22(31)26-21)29-15-18-16(4-3-5-17(18)23(29)32)14-27-10-12-28(13-11-27)24(33)19-6-1-2-9-25-19/h3-5,19-20,25H,1-2,6-15H2,(H,26,30,31)/t19-,20?/m0/s1.
What are the key properties of 3-[3-oxo-7-[[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-7-[[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 453.54 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-7-[[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167718490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).