3-[7-[[[(2S,3S)-2-methylpiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H26N4O3 — CID 167736879

IUPAC3-[7-[[[(2S,3S)-2-methylpiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1NCCC[C@@H]1NCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H26N4O3/c1-12-16(6-3-9-21-12)22-10-13-4-2-5-14-15(13)11-24(20(14)27)17-7-8-18(25)23-19(17)26/h2,4-5,12,16-17,21-22H,3,6-11H2,1H3,(H,23,25,26)/t12-,16-,17?/m0/s1
InChIKeyZFLHVTFWAIWVAS-UBZWXBNLSA-N
MW370.45 g/mol
LogP0.68
Rot. Bonds4

About 3-[7-[[[(2S,3S)-2-methylpiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[[(2S,3S)-2-methylpiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167736879) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[7-[[[(2S,3S)-2-methylpiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[[(2S,3S)-2-methylpiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167736879
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name3-[7-[[[(2S,3S)-2-methylpiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1NCCC[C@@H]1NCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H26N4O3/c1-12-16(6-3-9-21-12)22-10-13-4-2-5-14-15(13)11-24(20(14)27)17-7-8-18(25)23-19(17)26/h2,4-5,12,16-17,21-22H,3,6-11H2,1H3,(H,23,25,26)/t12-,16-,17?/m0/s1
InChIKeyZFLHVTFWAIWVAS-UBZWXBNLSA-N
XLogP0.68
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[[[(2S,3R)-2-methylpyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715937
3-[7-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735377
3-[7-[[[(1R,2R)-2-aminocyclopropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721287
3-[3-oxo-7-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741137
3-[3-oxo-7-[[[(2S,3R)-2-phenylpyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731478
3-[7-[(azepan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716749
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-[[(5-methylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733369
3-[7-[[[5-(hydroxymethyl)azepan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719809
3-[7-[[[(1S,4R,6R)-2-azabicyclo[2.2.1]heptan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724119
3-[7-[[[3-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723419
3-[3-oxo-7-[[(5-phenylazepan-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718185

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[[(2S,3S)-2-methylpiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[[(2S,3S)-2-methylpiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167736879) is 3-[7-[[[(2S,3S)-2-methylpiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[[(2S,3S)-2-methylpiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[[(2S,3S)-2-methylpiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1NCCC[C@@H]1NCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[7-[[[(2S,3S)-2-methylpiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZFLHVTFWAIWVAS-UBZWXBNLSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-12-16(6-3-9-21-12)22-10-13-4-2-5-14-15(13)11-24(20(14)27)17-7-8-18(25)23-19(17)26/h2,4-5,12,16-17,21-22H,3,6-11H2,1H3,(H,23,25,26)/t12-,16-,17?/m0/s1.
What are the key properties of 3-[7-[[[(2S,3S)-2-methylpiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[[(2S,3S)-2-methylpiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 370.45 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[[(2S,3S)-2-methylpiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167736879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).