3-[4-[[(3aR,7aS)-7a-amino-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H28N4O3 — CID 167720588

IUPAC3-[4-[[(3aR,7aS)-7a-amino-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESN[C@@]12CCCC[C@@H]1CN(Cc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3)C2
InChIInChI=1S/C22H28N4O3/c23-22-9-2-1-6-16(22)12-25(13-22)10-14-4-3-5-15-11-26(21(29)19(14)15)17-7-8-18(27)24-20(17)28/h3-5,16-17H,1-2,6-13,23H2,(H,24,27,28)/t16-,17?,22-/m1/s1
InChIKeyLINIPZLWLWIWGJ-WZBYWARDSA-N
MW396.49 g/mol
LogP1.15
Rot. Bonds3

About 3-[4-[[(3aR,7aS)-7a-amino-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-[[(3aR,7aS)-7a-amino-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167720588) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[4-[[(3aR,7aS)-7a-amino-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[(3aR,7aS)-7a-amino-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167720588
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[4-[[(3aR,7aS)-7a-amino-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESN[C@@]12CCCC[C@@H]1CN(Cc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3)C2
InChIInChI=1S/C22H28N4O3/c23-22-9-2-1-6-16(22)12-25(13-22)10-14-4-3-5-15-11-26(21(29)19(14)15)17-7-8-18(27)24-20(17)28/h3-5,16-17H,1-2,6-13,23H2,(H,24,27,28)/t16-,17?,22-/m1/s1
InChIKeyLINIPZLWLWIWGJ-WZBYWARDSA-N
XLogP1.15
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[[(3aR,7aS)-7a-amino-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[4-[(3a-amino-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738061
3-[4-[[(1S,5R)-1-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715457
3-[4-[[(3aR,6aS)-6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167720511
3-[4-[[(1R,5S,6S)-1-amino-6-(trifluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727720
3-[4-[(3-aminoazocan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716363
3-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728566
3-[4-[[(2S)-2-(aminomethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730427
3-[4-(2,6-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721666
3-[4-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718145
3-[4-[[(2R)-2-(aminomethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727976
3-[4-[[4-(aminomethyl)-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716296
3-[4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727143

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(3aR,7aS)-7a-amino-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[(3aR,7aS)-7a-amino-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167720588) is 3-[4-[[(3aR,7aS)-7a-amino-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[(3aR,7aS)-7a-amino-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[(3aR,7aS)-7a-amino-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is N[C@@]12CCCC[C@@H]1CN(Cc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3)C2.
What is the InChIKey of 3-[4-[[(3aR,7aS)-7a-amino-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LINIPZLWLWIWGJ-WZBYWARDSA-N. The full InChI is InChI=1S/C22H28N4O3/c23-22-9-2-1-6-16(22)12-25(13-22)10-14-4-3-5-15-11-26(21(29)19(14)15)17-7-8-18(27)24-20(17)28/h3-5,16-17H,1-2,6-13,23H2,(H,24,27,28)/t16-,17?,22-/m1/s1.
What are the key properties of 3-[4-[[(3aR,7aS)-7a-amino-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[[(3aR,7aS)-7a-amino-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 396.49 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(3aR,7aS)-7a-amino-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167720588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).