3-[6-[[(3R,4S)-3-(aminomethyl)-4-ethoxypyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H28N4O4 — CID 167738766

IUPAC3-[6-[[(3R,4S)-3-(aminomethyl)-4-ethoxypyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCO[C@@H]1CN(Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C[C@H]1CN
InChIInChI=1S/C21H28N4O4/c1-2-29-18-12-24(10-15(18)8-22)9-13-3-4-16-14(7-13)11-25(21(16)28)17-5-6-19(26)23-20(17)27/h3-4,7,15,17-18H,2,5-6,8-12,22H2,1H3,(H,23,26,27)/t15-,17?,18-/m1/s1
InChIKeyVXIKWQNYHZIGDG-NEBWYHTOSA-N
MW400.48 g/mol
LogP0.24
Rot. Bonds6

About 3-[6-[[(3R,4S)-3-(aminomethyl)-4-ethoxypyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[(3R,4S)-3-(aminomethyl)-4-ethoxypyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167738766) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[6-[[(3R,4S)-3-(aminomethyl)-4-ethoxypyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[(3R,4S)-3-(aminomethyl)-4-ethoxypyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167738766
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name3-[6-[[(3R,4S)-3-(aminomethyl)-4-ethoxypyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCO[C@@H]1CN(Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C[C@H]1CN
InChIInChI=1S/C21H28N4O4/c1-2-29-18-12-24(10-15(18)8-22)9-13-3-4-16-14(7-13)11-25(21(16)28)17-5-6-19(26)23-20(17)27/h3-4,7,15,17-18H,2,5-6,8-12,22H2,1H3,(H,23,26,27)/t15-,17?,18-/m1/s1
InChIKeyVXIKWQNYHZIGDG-NEBWYHTOSA-N
XLogP0.24
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.24
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-[6-[(4-amino-3-ethylpiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721276
3-[6-[[(1S,5R)-6-amino-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716957
3-[6-[[(3R,4R)-4-amino-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717028
3-[6-[[4-[(1R,2S)-2-(aminomethyl)cyclohexyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730493
3-[6-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741414
3-[3-oxo-6-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726598
3-[6-[[3-(azetidin-3-ylmethyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727588
3-[6-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732850
3-[6-[[3-(1-amino-2-methylpropan-2-yl)-3-hydroxyazetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738420
3-[6-[[(1R,4R,5R)-5-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719060
3-[6-[[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731318
3-[6-[[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726415

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(3R,4S)-3-(aminomethyl)-4-ethoxypyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[(3R,4S)-3-(aminomethyl)-4-ethoxypyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167738766) is 3-[6-[[(3R,4S)-3-(aminomethyl)-4-ethoxypyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[(3R,4S)-3-(aminomethyl)-4-ethoxypyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[(3R,4S)-3-(aminomethyl)-4-ethoxypyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCO[C@@H]1CN(Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C[C@H]1CN.
What is the InChIKey of 3-[6-[[(3R,4S)-3-(aminomethyl)-4-ethoxypyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VXIKWQNYHZIGDG-NEBWYHTOSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-2-29-18-12-24(10-15(18)8-22)9-13-3-4-16-14(7-13)11-25(21(16)28)17-5-6-19(26)23-20(17)27/h3-4,7,15,17-18H,2,5-6,8-12,22H2,1H3,(H,23,26,27)/t15-,17?,18-/m1/s1.
What are the key properties of 3-[6-[[(3R,4S)-3-(aminomethyl)-4-ethoxypyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[(3R,4S)-3-(aminomethyl)-4-ethoxypyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 400.48 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(3R,4S)-3-(aminomethyl)-4-ethoxypyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167738766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).