3-[3-oxo-7-[[[(2S,3R)-2-phenylpyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C24H26N4O3 — CID 167731478

IUPAC3-[3-oxo-7-[[[(2S,3R)-2-phenylpyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CN[C@@H]4CCN[C@H]4c4ccccc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C24H26N4O3/c29-21-10-9-20(23(30)27-21)28-14-18-16(7-4-8-17(18)24(28)31)13-26-19-11-12-25-22(19)15-5-2-1-3-6-15/h1-8,19-20,22,25-26H,9-14H2,(H,27,29,30)/t19-,20?,22+/m1/s1
InChIKeyRGJSZOYDNRNZLR-OBIJOXKXSA-N
MW418.50 g/mol
LogP1.64
Rot. Bonds5

About 3-[3-oxo-7-[[[(2S,3R)-2-phenylpyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[[[(2S,3R)-2-phenylpyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167731478) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-[3-oxo-7-[[[(2S,3R)-2-phenylpyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-7-[[[(2S,3R)-2-phenylpyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167731478
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name3-[3-oxo-7-[[[(2S,3R)-2-phenylpyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CN[C@@H]4CCN[C@H]4c4ccccc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C24H26N4O3/c29-21-10-9-20(23(30)27-21)28-14-18-16(7-4-8-17(18)24(28)31)13-26-19-11-12-25-22(19)15-5-2-1-3-6-15/h1-8,19-20,22,25-26H,9-14H2,(H,27,29,30)/t19-,20?,22+/m1/s1
InChIKeyRGJSZOYDNRNZLR-OBIJOXKXSA-N
XLogP1.64
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[[[(2S,3R)-2-methylpyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715937
3-[3-oxo-7-[[(5-phenylazepan-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718185
2-(2,6-dioxopiperidin-3-yl)-4-[[(2-phenylpyrrolidin-3-yl)amino]methyl]isoindole-1,3-dione
CID 167739608
3-[7-[[[(1R,2R)-2-aminocyclopropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721287
3-[7-[[[5-(hydroxymethyl)azepan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719809
3-[7-[[[(2S,3S)-2-methylpiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736879
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735377
3-[7-[[[(1S,4R,6R)-2-azabicyclo[2.2.1]heptan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724119
3-[7-[[(5-methylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733369
3-[7-[[[(3S,3aR,6S,6aR)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726149
3-[3-oxo-7-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741137

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-[[[(2S,3R)-2-phenylpyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-7-[[[(2S,3R)-2-phenylpyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167731478) is 3-[3-oxo-7-[[[(2S,3R)-2-phenylpyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-7-[[[(2S,3R)-2-phenylpyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-7-[[[(2S,3R)-2-phenylpyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CN[C@@H]4CCN[C@H]4c4ccccc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-7-[[[(2S,3R)-2-phenylpyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is RGJSZOYDNRNZLR-OBIJOXKXSA-N. The full InChI is InChI=1S/C24H26N4O3/c29-21-10-9-20(23(30)27-21)28-14-18-16(7-4-8-17(18)24(28)31)13-26-19-11-12-25-22(19)15-5-2-1-3-6-15/h1-8,19-20,22,25-26H,9-14H2,(H,27,29,30)/t19-,20?,22+/m1/s1.
What are the key properties of 3-[3-oxo-7-[[[(2S,3R)-2-phenylpyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-7-[[[(2S,3R)-2-phenylpyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 418.50 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-7-[[[(2S,3R)-2-phenylpyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167731478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).