3-[6-[[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H28N4O4 — CID 167719490

IUPAC3-[6-[[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNCC4(O)C[C@H]5CC[C@@H](C4)N5)ccc3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O4/c27-19-6-5-18(20(28)25-19)26-11-14-7-13(1-4-17(14)21(26)29)10-23-12-22(30)8-15-2-3-16(9-22)24-15/h1,4,7,15-16,18,23-24,30H,2-3,5-6,8-12H2,(H,25,27,28)/t15-,16+,18?,22?
InChIKeyFFMJDMSOQPGKMD-DZPZQMBISA-N
MW412.49 g/mol
LogP0.18
Rot. Bonds5

About 3-[6-[[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167719490) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[6-[[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167719490
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name3-[6-[[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNCC4(O)C[C@H]5CC[C@@H](C4)N5)ccc3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O4/c27-19-6-5-18(20(28)25-19)26-11-14-7-13(1-4-17(14)21(26)29)10-23-12-22(30)8-15-2-3-16(9-22)24-15/h1,4,7,15-16,18,23-24,30H,2-3,5-6,8-12H2,(H,25,27,28)/t15-,16+,18?,22?
InChIKeyFFMJDMSOQPGKMD-DZPZQMBISA-N
XLogP0.18
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[6-[[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[5-[[(3-amino-1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714766
3-[6-[[[3-(aminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730252
3-[6-[[[3-(methylaminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736958
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
3-[6-[[2-(ethylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736726
3-[6-[[(4-amino-2-methylidenebutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733639
3-[6-[[[2-(azetidin-3-yl)-2-hydroxyethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723126
3-[6-[amino(dideuterio)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156629005
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methanesulfonic acid
CID 86630765
3-[3-oxo-6-[[(3-pyridin-4-ylazetidin-3-yl)methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727324
3-[6-[[[2-(hydroxymethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741123

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167719490) is 3-[6-[[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CNCC4(O)C[C@H]5CC[C@@H](C4)N5)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is FFMJDMSOQPGKMD-DZPZQMBISA-N. The full InChI is InChI=1S/C22H28N4O4/c27-19-6-5-18(20(28)25-19)26-11-14-7-13(1-4-17(14)21(26)29)10-23-12-22(30)8-15-2-3-16(9-22)24-15/h1,4,7,15-16,18,23-24,30H,2-3,5-6,8-12H2,(H,25,27,28)/t15-,16+,18?,22?.
What are the key properties of 3-[6-[[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 412.49 g/mol, XLogP of 0.18, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167719490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).