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

C21H28N4O3 — CID 167726157

IUPAC3-[7-[[3-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(CN)CCCN(Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C21H28N4O3/c1-21(12-22)8-3-9-24(13-21)10-14-4-2-5-15-16(14)11-25(20(15)28)17-6-7-18(26)23-19(17)27/h2,4-5,17H,3,6-13,22H2,1H3,(H,23,26,27)
InChIKeyKATZTEZPGYDZGJ-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.01
Rot. Bonds4

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

3-[7-[[3-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167726157) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[7-[[3-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[3-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167726157
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name3-[7-[[3-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(CN)CCCN(Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C21H28N4O3/c1-21(12-22)8-3-9-24(13-21)10-14-4-2-5-15-16(14)11-25(20(15)28)17-6-7-18(26)23-19(17)27/h2,4-5,17H,3,6-13,22H2,1H3,(H,23,26,27)
InChIKeyKATZTEZPGYDZGJ-UHFFFAOYSA-N
XLogP1.01
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[7-(2,6-diazaspiro[3.5]nonan-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740662
3-[7-[(9-amino-6-azaspiro[3.5]nonan-6-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728772
3-[7-[[3-(aminomethyl)-3-methoxyazetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734191
3-[7-[(3-aminopiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728297
3-[7-(2,6-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738897
3-[7-[[4-(1-aminocyclopropyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735464
3-[7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732257
3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 167723330
3-[7-(2,9-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718320
3-[7-[[4-amino-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715820
3-[7-[[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735222
3-[7-[[3-(1-aminoethyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740245

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[3-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[3-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167726157) is 3-[7-[[3-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[3-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[3-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(CN)CCCN(Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of 3-[7-[[3-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KATZTEZPGYDZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-21(12-22)8-3-9-24(13-21)10-14-4-2-5-15-16(14)11-25(20(15)28)17-6-7-18(26)23-19(17)27/h2,4-5,17H,3,6-13,22H2,1H3,(H,23,26,27).
What are the key properties of 3-[7-[[3-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[3-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 384.48 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[3-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167726157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).