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

C21H28N4O3 — CID 167741599

IUPAC3-[7-[[(3S,4S)-3-(2-aminoethyl)-4-methylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1CN(Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C[C@H]1CCN
InChIInChI=1S/C21H28N4O3/c1-13-9-24(10-14(13)7-8-22)11-15-3-2-4-16-17(15)12-25(21(16)28)18-5-6-19(26)23-20(18)27/h2-4,13-14,18H,5-12,22H2,1H3,(H,23,26,27)/t13-,14-,18?/m1/s1
InChIKeyJOQCILYCAPVKIR-LPOUJYBBSA-N
MW384.48 g/mol
LogP0.86
Rot. Bonds5

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

3-[7-[[(3S,4S)-3-(2-aminoethyl)-4-methylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167741599) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[7-[[(3S,4S)-3-(2-aminoethyl)-4-methylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[(3S,4S)-3-(2-aminoethyl)-4-methylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167741599
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name3-[7-[[(3S,4S)-3-(2-aminoethyl)-4-methylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1CN(Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C[C@H]1CCN
InChIInChI=1S/C21H28N4O3/c1-13-9-24(10-14(13)7-8-22)11-15-3-2-4-16-17(15)12-25(21(16)28)18-5-6-19(26)23-20(18)27/h2-4,13-14,18H,5-12,22H2,1H3,(H,23,26,27)/t13-,14-,18?/m1/s1
InChIKeyJOQCILYCAPVKIR-LPOUJYBBSA-N
XLogP0.86
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 50.86
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-[[3-(1-aminoethyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740245
3-[7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732257
3-[7-[[3-(aminomethyl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730000
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-[[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735222
3-[7-[[3-(aminomethyl)-3-methoxyazetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734191
3-[7-[(3-aminopiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728297
3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 167723330
3-[7-[(4-amino-2-methylpyrrolidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716901
3-[7-[[3-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726157
3-[7-[[[3-(2-aminoethyl)cyclobutyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715348
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[(3S,4S)-3-(2-aminoethyl)-4-methylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[(3S,4S)-3-(2-aminoethyl)-4-methylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167741599) is 3-[7-[[(3S,4S)-3-(2-aminoethyl)-4-methylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[(3S,4S)-3-(2-aminoethyl)-4-methylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[(3S,4S)-3-(2-aminoethyl)-4-methylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1CN(Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C[C@H]1CCN.
What is the InChIKey of 3-[7-[[(3S,4S)-3-(2-aminoethyl)-4-methylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is JOQCILYCAPVKIR-LPOUJYBBSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-13-9-24(10-14(13)7-8-22)11-15-3-2-4-16-17(15)12-25(21(16)28)18-5-6-19(26)23-20(18)27/h2-4,13-14,18H,5-12,22H2,1H3,(H,23,26,27)/t13-,14-,18?/m1/s1.
What are the key properties of 3-[7-[[(3S,4S)-3-(2-aminoethyl)-4-methylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[(3S,4S)-3-(2-aminoethyl)-4-methylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 384.48 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[(3S,4S)-3-(2-aminoethyl)-4-methylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167741599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).