3-[6-[[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H28N4O4 — CID 167718783

IUPAC3-[6-[[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNC[C@@]12CCOC[C@@H]1CN(Cc1ccc3c(c1)CN(C1CCC(=O)NC1=O)C3=O)C2
InChIInChI=1S/C22H28N4O4/c23-12-22-5-6-30-11-16(22)10-25(13-22)8-14-1-2-17-15(7-14)9-26(21(17)29)18-3-4-19(27)24-20(18)28/h1-2,7,16,18H,3-6,8-13,23H2,(H,24,27,28)/t16-,18?,22+/m0/s1
InChIKeyZOJWBPPBHXKTMD-DGNGOZCVSA-N
MW412.49 g/mol
LogP0.24
Rot. Bonds4

About 3-[6-[[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167718783) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[6-[[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167718783
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name3-[6-[[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNC[C@@]12CCOC[C@@H]1CN(Cc1ccc3c(c1)CN(C1CCC(=O)NC1=O)C3=O)C2
InChIInChI=1S/C22H28N4O4/c23-12-22-5-6-30-11-16(22)10-25(13-22)8-14-1-2-17-15(7-14)9-26(21(17)29)18-3-4-19(27)24-20(18)28/h1-2,7,16,18H,3-6,8-13,23H2,(H,24,27,28)/t16-,18?,22+/m0/s1
InChIKeyZOJWBPPBHXKTMD-DGNGOZCVSA-N
XLogP0.24
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[6-[[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[6-[[(1S,5R)-1-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732926
3-[6-[[(1R,5S)-1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728902
3-[6-[(1-amino-3-azabicyclo[3.2.1]octan-3-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739961
3-[6-(3,7-diazatricyclo[3.3.2.01,5]decan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735016
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-[(5-amino-2-azaspiro[3.4]octan-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724911
3-[6-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741414
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-[5-[[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741172
3-[6-[[4-(3-aminopropyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740272
3-[6-[(3-amino-7-oxa-1-azaspiro[4.4]nonan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733590
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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167718783) is 3-[6-[[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-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-[6-[[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NC[C@@]12CCOC[C@@H]1CN(Cc1ccc3c(c1)CN(C1CCC(=O)NC1=O)C3=O)C2.
What is the InChIKey of 3-[6-[[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZOJWBPPBHXKTMD-DGNGOZCVSA-N. The full InChI is InChI=1S/C22H28N4O4/c23-12-22-5-6-30-11-16(22)10-25(13-22)8-14-1-2-17-15(7-14)9-26(21(17)29)18-3-4-19(27)24-20(18)28/h1-2,7,16,18H,3-6,8-13,23H2,(H,24,27,28)/t16-,18?,22+/m0/s1.
What are the key properties of 3-[6-[[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 412.49 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167718783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).