3-[3-oxo-4-[[(2R)-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C23H29N5O4 — CID 167740351

IUPAC3-[3-oxo-4-[[(2R)-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CN4CCC[C@@H]4C(=O)N4CCNCC4)c3C2=O)C(=O)N1
InChIInChI=1S/C23H29N5O4/c29-19-7-6-17(21(30)25-19)28-14-16-4-1-3-15(20(16)23(28)32)13-27-10-2-5-18(27)22(31)26-11-8-24-9-12-26/h1,3-4,17-18,24H,2,5-14H2,(H,25,29,30)/t17?,18-/m1/s1
InChIKeyQGUIBRAMYFXQRE-QRWMCTBCSA-N
MW439.52 g/mol
LogP-0.16
Rot. Bonds4

About 3-[3-oxo-4-[[(2R)-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-4-[[(2R)-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167740351) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[3-oxo-4-[[(2R)-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-4-[[(2R)-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167740351
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name3-[3-oxo-4-[[(2R)-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CN4CCC[C@@H]4C(=O)N4CCNCC4)c3C2=O)C(=O)N1
InChIInChI=1S/C23H29N5O4/c29-19-7-6-17(21(30)25-19)28-14-16-4-1-3-15(20(16)23(28)32)13-27-10-2-5-18(27)22(31)26-11-8-24-9-12-26/h1,3-4,17-18,24H,2,5-14H2,(H,25,29,30)/t17?,18-/m1/s1
InChIKeyQGUIBRAMYFXQRE-QRWMCTBCSA-N
XLogP-0.16
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 5-0.16
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-[[(2R)-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727207
3-[4-[[(2R)-2-(aminomethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727976
3-[4-[(2-cyclobutylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742703
3-[3-oxo-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737907
3-[4-(4,8-diazabicyclo[5.1.0]octan-8-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719888
3-[4-(4,7-diazaspiro[2.6]nonan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717012
3-[4-[[(2S)-2-(aminomethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730427
3-[4-[[2-(cyclopropylmethyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718416
3-[3-oxo-4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728014
3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738881
3-[4-(1,9-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722344
3-[4-[[(2S,3R)-2,3-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734754

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-4-[[(2R)-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-4-[[(2R)-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167740351) is 3-[3-oxo-4-[[(2R)-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-4-[[(2R)-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-4-[[(2R)-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CN4CCC[C@@H]4C(=O)N4CCNCC4)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-4-[[(2R)-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QGUIBRAMYFXQRE-QRWMCTBCSA-N. The full InChI is InChI=1S/C23H29N5O4/c29-19-7-6-17(21(30)25-19)28-14-16-4-1-3-15(20(16)23(28)32)13-27-10-2-5-18(27)22(31)26-11-8-24-9-12-26/h1,3-4,17-18,24H,2,5-14H2,(H,25,29,30)/t17?,18-/m1/s1.
What are the key properties of 3-[3-oxo-4-[[(2R)-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-4-[[(2R)-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 439.52 g/mol, XLogP of -0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-4-[[(2R)-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167740351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).