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

C21H26N4O4 — CID 167738061

IUPAC3-[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
SMILESNC12COCCC1CN(Cc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3)C2
InChIInChI=1S/C21H26N4O4/c22-21-11-24(10-15(21)6-7-29-12-21)8-13-2-1-3-14-9-25(20(28)18(13)14)16-4-5-17(26)23-19(16)27/h1-3,15-16H,4-12,22H2,(H,23,26,27)
InChIKeyPHDAIFLEVYLACI-UHFFFAOYSA-N
MW398.46 g/mol
LogP-0.00
Rot. Bonds3

About 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

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 (PubChem CID 167738061) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID167738061
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name3-[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
SMILESNC12COCCC1CN(Cc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3)C2
InChIInChI=1S/C21H26N4O4/c22-21-11-24(10-15(21)6-7-29-12-21)8-13-2-1-3-14-9-25(20(28)18(13)14)16-4-5-17(26)23-19(16)27/h1-3,15-16H,4-12,22H2,(H,23,26,27)
InChIKeyPHDAIFLEVYLACI-UHFFFAOYSA-N
XLogP-0.00
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[[(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-[[(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-aminooxolan-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733746
3-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728566
3-[4-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718145
3-[3-oxo-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714964
3-[4-[(3-aminoazocan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716363
3-[4-[[3-(methylamino)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732410
3-[4-[[4-(aminomethyl)-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716296
3-[4-[[(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741102

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC12COCCC1CN(Cc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3)C2.
What is the InChIKey of 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?
The InChIKey is PHDAIFLEVYLACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c22-21-11-24(10-15(21)6-7-29-12-21)8-13-2-1-3-14-9-25(20(28)18(13)14)16-4-5-17(26)23-19(16)27/h1-3,15-16H,4-12,22H2,(H,23,26,27).
What are the key properties of 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?
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 has a molecular weight of 398.46 g/mol, XLogP of -0.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167738061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).