3-[7-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H28N4O3 — CID 167724416

IUPAC3-[7-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CN(CC4CCCN4)C4CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O3/c27-20-9-8-19(21(28)24-20)26-13-18-14(3-1-5-17(18)22(26)29)11-25(16-6-7-16)12-15-4-2-10-23-15/h1,3,5,15-16,19,23H,2,4,6-13H2,(H,24,27,28)
InChIKeyFNAXFDVZHQOCCE-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.16
Rot. Bonds6

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

3-[7-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167724416) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[7-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167724416
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[7-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CN(CC4CCCN4)C4CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O3/c27-20-9-8-19(21(28)24-20)26-13-18-14(3-1-5-17(18)22(26)29)11-25(16-6-7-16)12-15-4-2-10-23-15/h1,3,5,15-16,19,23H,2,4,6-13H2,(H,24,27,28)
InChIKeyFNAXFDVZHQOCCE-UHFFFAOYSA-N
XLogP1.16
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[7-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[7-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734382
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-[[(4-aminocyclohexyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733949
3-[7-[[azetidin-3-yl(cyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726043
3-[7-[[methyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738867
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-[[[(2S,3S)-2-methylpiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736879
3-[7-[[2-aminoethyl(cyclopropylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717060
3-[7-[(4-amino-N-methylanilino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727583
3-[7-(4-bromobutyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292459

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167724416) is 3-[7-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CN(CC4CCCN4)C4CC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is FNAXFDVZHQOCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c27-20-9-8-19(21(28)24-20)26-13-18-14(3-1-5-17(18)22(26)29)11-25(16-6-7-16)12-15-4-2-10-23-15/h1,3,5,15-16,19,23H,2,4,6-13H2,(H,24,27,28).
What are the key properties of 3-[7-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 396.49 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167724416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).