3-[6-[[1-(aminomethyl)-2-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H26N4O4 — CID 167739059

IUPAC3-[6-[[1-(aminomethyl)-2-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCC12CC(CCO1)N(Cc1ccc3c(c1)CN(C1CCC(=O)NC1=O)C3=O)C2
InChIInChI=1S/C21H26N4O4/c22-11-21-8-15(5-6-29-21)24(12-21)9-13-1-2-16-14(7-13)10-25(20(16)28)17-3-4-18(26)23-19(17)27/h1-2,7,15,17H,3-6,8-12,22H2,(H,23,26,27)
InChIKeyLVROAMFIDJHFET-UHFFFAOYSA-N
MW398.46 g/mol
LogP0.14
Rot. Bonds4

About 3-[6-[[1-(aminomethyl)-2-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[1-(aminomethyl)-2-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167739059) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-[6-[[1-(aminomethyl)-2-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[1-(aminomethyl)-2-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167739059
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name3-[6-[[1-(aminomethyl)-2-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCC12CC(CCO1)N(Cc1ccc3c(c1)CN(C1CCC(=O)NC1=O)C3=O)C2
InChIInChI=1S/C21H26N4O4/c22-11-21-8-15(5-6-29-21)24(12-21)9-13-1-2-16-14(7-13)10-25(20(16)28)17-3-4-18(26)23-19(17)27/h1-2,7,15,17H,3-6,8-12,22H2,(H,23,26,27)
InChIKeyLVROAMFIDJHFET-UHFFFAOYSA-N
XLogP0.14
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[6-[[1-(aminomethyl)-2-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-[(4-amino-2-azabicyclo[2.1.1]hexan-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731464
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-[[(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-[amino(dideuterio)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156629005
3-[6-[[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718599
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-[(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-[[(4aS,7aR)-6-amino-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716084
3-[6-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741414
3-[6-(5-oxa-2,8-diazaspiro[3.4]octan-8-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728804
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-[[(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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-(aminomethyl)-2-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[1-(aminomethyl)-2-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167739059) is 3-[6-[[1-(aminomethyl)-2-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[1-(aminomethyl)-2-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[1-(aminomethyl)-2-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NCC12CC(CCO1)N(Cc1ccc3c(c1)CN(C1CCC(=O)NC1=O)C3=O)C2.
What is the InChIKey of 3-[6-[[1-(aminomethyl)-2-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LVROAMFIDJHFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c22-11-21-8-15(5-6-29-21)24(12-21)9-13-1-2-16-14(7-13)10-25(20(16)28)17-3-4-18(26)23-19(17)27/h1-2,7,15,17H,3-6,8-12,22H2,(H,23,26,27).
What are the key properties of 3-[6-[[1-(aminomethyl)-2-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[1-(aminomethyl)-2-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 398.46 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[1-(aminomethyl)-2-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167739059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).