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

C21H26N4O4 — CID 167721855

IUPAC3-[7-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CN(C4CNC4)C4CCOC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C21H26N4O4/c26-19-5-4-18(20(27)23-19)25-11-17-13(2-1-3-16(17)21(25)28)10-24(15-8-22-9-15)14-6-7-29-12-14/h1-3,14-15,18,22H,4-12H2,(H,23,26,27)
InChIKeyGZFFPSXSUILYNF-UHFFFAOYSA-N
MW398.46 g/mol
LogP0.01
Rot. Bonds5

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

3-[7-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167721855) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-[7-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167721855
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name3-[7-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CN(C4CNC4)C4CCOC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C21H26N4O4/c26-19-5-4-18(20(27)23-19)25-11-17-13(2-1-3-16(17)21(25)28)10-24(15-8-22-9-15)14-6-7-29-12-14/h1-3,14-15,18,22H,4-12H2,(H,23,26,27)
InChIKeyGZFFPSXSUILYNF-UHFFFAOYSA-N
XLogP0.01
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[[azetidin-3-yl(cyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726043
4-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167726770
3-[7-[[methyl(pyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726173
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-[[(4-aminocyclohexyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733949
3-[7-(5-oxa-2,8-diazaspiro[3.4]octan-8-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738049
3-[7-[[benzyl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730538
3-[3-oxo-7-[[piperidin-3-yl(2,2,2-trifluoroethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716333
3-[7-[[2-aminoethyl(cyclopropylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717060
3-[7-(4-bromobutyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292459
methyl [2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methanesulfonate
CID 175543319
3-[7-[[2-(azetidin-3-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742706

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167721855) is 3-[7-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CN(C4CNC4)C4CCOC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GZFFPSXSUILYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c26-19-5-4-18(20(27)23-19)25-11-17-13(2-1-3-16(17)21(25)28)10-24(15-8-22-9-15)14-6-7-29-12-14/h1-3,14-15,18,22H,4-12H2,(H,23,26,27).
What are the key properties of 3-[7-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 398.46 g/mol, XLogP of 0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167721855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).