5-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H24N4O4 — CID 167718446

IUPAC5-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNC[C@@H]1C[C@H]2CN(Cc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C[C@@H]12
InChIInChI=1S/C21H24N4O4/c22-7-12-6-13-9-24(10-16(12)13)8-11-1-2-14-15(5-11)21(29)25(20(14)28)17-3-4-18(26)23-19(17)27/h1-2,5,12-13,16-17H,3-4,6-10,22H2,(H,23,26,27)/t12-,13-,16-,17?/m0/s1
InChIKeySEIGFPADQNZBHJ-OOZJWRCJSA-N
MW396.45 g/mol
LogP0.11
Rot. Bonds4

About 5-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167718446) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 5-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167718446
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name5-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNC[C@@H]1C[C@H]2CN(Cc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C[C@@H]12
InChIInChI=1S/C21H24N4O4/c22-7-12-6-13-9-24(10-16(12)13)8-11-1-2-14-15(5-11)21(29)25(20(14)28)17-3-4-18(26)23-19(17)27/h1-2,5,12-13,16-17H,3-4,6-10,22H2,(H,23,26,27)/t12-,13-,16-,17?/m0/s1
InChIKeySEIGFPADQNZBHJ-OOZJWRCJSA-N
XLogP0.11
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

5-[(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167726003
5-[(3-aminoazetidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733813
5-[[(3S,5S)-3-amino-5-methylpiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167740368
2-(2,6-dioxopiperidin-3-yl)-5-[(3-piperazin-1-ylazetidin-1-yl)methyl]isoindole-1,3-dione
CID 167720853
5-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716406
5-[[4-(1-amino-2-methylpropan-2-yl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741570
5-[[3-(4-aminopiperidine-1-carbonyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741215
2-(2,6-dioxopiperidin-3-yl)-5-(imidazolidin-1-ylmethyl)isoindole-1,3-dione
CID 167715877
2-(2,6-dioxopiperidin-3-yl)-5-[(4-methylpiperazin-1-yl)methyl]isoindole-1,3-dione
CID 168872542
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731647
5-[[3-(aminomethyl)-2,3-dihydroindol-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716936
5-[[(4aR,8aS)-3-oxo-1,2,4,4a,5,7,8,8a-octahydropyrido[3,4-b]pyrazin-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167736404

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167718446) is 5-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is NC[C@@H]1C[C@H]2CN(Cc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C[C@@H]12.
What is the InChIKey of 5-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is SEIGFPADQNZBHJ-OOZJWRCJSA-N. The full InChI is InChI=1S/C21H24N4O4/c22-7-12-6-13-9-24(10-16(12)13)8-11-1-2-14-15(5-11)21(29)25(20(14)28)17-3-4-18(26)23-19(17)27/h1-2,5,12-13,16-17H,3-4,6-10,22H2,(H,23,26,27)/t12-,13-,16-,17?/m0/s1.
What are the key properties of 5-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 396.45 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167718446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).