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

C24H26N4O3 — CID 167730641

IUPAC3-[7-[[(2S,4S)-4-amino-2-phenylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESN[C@H]1C[C@@H](c2ccccc2)N(Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C24H26N4O3/c25-17-11-21(15-5-2-1-3-6-15)27(13-17)12-16-7-4-8-18-19(16)14-28(24(18)31)20-9-10-22(29)26-23(20)30/h1-8,17,20-21H,9-14,25H2,(H,26,29,30)/t17-,20?,21-/m0/s1
InChIKeyLGVBSOBLSAAKRT-ZPWCZAOQSA-N
MW418.50 g/mol
LogP1.72
Rot. Bonds4

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

3-[7-[[(2S,4S)-4-amino-2-phenylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167730641) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-[7-[[(2S,4S)-4-amino-2-phenylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[(2S,4S)-4-amino-2-phenylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167730641
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name3-[7-[[(2S,4S)-4-amino-2-phenylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESN[C@H]1C[C@@H](c2ccccc2)N(Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C24H26N4O3/c25-17-11-21(15-5-2-1-3-6-15)27(13-17)12-16-7-4-8-18-19(16)14-28(24(18)31)20-9-10-22(29)26-23(20)30/h1-8,17,20-21H,9-14,25H2,(H,26,29,30)/t17-,20?,21-/m0/s1
InChIKeyLGVBSOBLSAAKRT-ZPWCZAOQSA-N
XLogP1.72
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[(4-amino-2-methylpyrrolidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716901
3-[7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732257
3-[7-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717357
3-[7-[[[(1R,2R)-2-aminocyclopropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721287
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-[(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736178
3-[7-[(3-aminopiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728297
3-[7-(2,5-diazabicyclo[4.1.1]octan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723257
3-[3-oxo-7-[[[(2S,3R)-2-phenylpyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731478
3-[7-[[[3-(2-aminoethyl)cyclobutyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715348
3-[7-[[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735222
3-[7-[(3-amino-9-oxa-1-azaspiro[5.5]undecan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714424

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[(2S,4S)-4-amino-2-phenylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[(2S,4S)-4-amino-2-phenylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167730641) is 3-[7-[[(2S,4S)-4-amino-2-phenylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[(2S,4S)-4-amino-2-phenylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[(2S,4S)-4-amino-2-phenylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is N[C@H]1C[C@@H](c2ccccc2)N(Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of 3-[7-[[(2S,4S)-4-amino-2-phenylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LGVBSOBLSAAKRT-ZPWCZAOQSA-N. The full InChI is InChI=1S/C24H26N4O3/c25-17-11-21(15-5-2-1-3-6-15)27(13-17)12-16-7-4-8-18-19(16)14-28(24(18)31)20-9-10-22(29)26-23(20)30/h1-8,17,20-21H,9-14,25H2,(H,26,29,30)/t17-,20?,21-/m0/s1.
What are the key properties of 3-[7-[[(2S,4S)-4-amino-2-phenylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[(2S,4S)-4-amino-2-phenylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 418.50 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[(2S,4S)-4-amino-2-phenylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167730641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).