3-[7-[[[(1R,3R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H26N4O3 — CID 167735038

IUPAC3-[7-[[[(1R,3R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESN[C@@H]1C[C@@H]2C[C@@H](NCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C[C@@H]21
InChIInChI=1S/C21H26N4O3/c22-17-7-12-6-13(8-15(12)17)23-9-11-2-1-3-14-16(11)10-25(21(14)28)18-4-5-19(26)24-20(18)27/h1-3,12-13,15,17-18,23H,4-10,22H2,(H,24,26,27)/t12-,13+,15-,17+,18?/m0/s1
InChIKeyPVCSGVZSQSEUEX-DJMIFQDTSA-N
MW382.46 g/mol
LogP0.66
Rot. Bonds4

About 3-[7-[[[(1R,3R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[[(1R,3R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167735038) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[7-[[[(1R,3R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[[(1R,3R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167735038
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3-[7-[[[(1R,3R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESN[C@@H]1C[C@@H]2C[C@@H](NCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C[C@@H]21
InChIInChI=1S/C21H26N4O3/c22-17-7-12-6-13(8-15(12)17)23-9-11-2-1-3-14-16(11)10-25(21(14)28)18-4-5-19(26)24-20(18)27/h1-3,12-13,15,17-18,23H,4-10,22H2,(H,24,26,27)/t12-,13+,15-,17+,18?/m0/s1
InChIKeyPVCSGVZSQSEUEX-DJMIFQDTSA-N
XLogP0.66
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[7-[[[(1R,3R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[7-[[[(1R,2R)-2-aminocyclopropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721287
3-[7-[[[3-(2-aminoethyl)cyclobutyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715348
4-[[[(1R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167730533
3-[7-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735377
3-[7-[(azepan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716749
3-[7-[[[3-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723419
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-[[(5-methylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739228
3-[7-[[(5-methylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733369
3-[3-oxo-7-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741137
3-[7-[[[(4S,6S)-6-hydroxyazepan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726194
3-[7-[[(4-amino-1,1-dioxothiolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735116

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[[(1R,3R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[[(1R,3R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167735038) is 3-[7-[[[(1R,3R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[[(1R,3R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[[(1R,3R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is N[C@@H]1C[C@@H]2C[C@@H](NCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C[C@@H]21.
What is the InChIKey of 3-[7-[[[(1R,3R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PVCSGVZSQSEUEX-DJMIFQDTSA-N. The full InChI is InChI=1S/C21H26N4O3/c22-17-7-12-6-13(8-15(12)17)23-9-11-2-1-3-14-16(11)10-25(21(14)28)18-4-5-19(26)24-20(18)27/h1-3,12-13,15,17-18,23H,4-10,22H2,(H,24,26,27)/t12-,13+,15-,17+,18?/m0/s1.
What are the key properties of 3-[7-[[[(1R,3R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[[(1R,3R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 382.46 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[[(1R,3R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167735038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).