3-[7-[[4-(1-aminocyclopropyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H28N4O3 — CID 167735464

IUPAC3-[7-[[4-(1-aminocyclopropyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNC1(C2CCN(Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C22H28N4O3/c23-22(8-9-22)15-6-10-25(11-7-15)12-14-2-1-3-16-17(14)13-26(21(16)29)18-4-5-19(27)24-20(18)28/h1-3,15,18H,4-13,23H2,(H,24,27,28)
InChIKeyLFXZTAOHECBBSF-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.15
Rot. Bonds4

About 3-[7-[[4-(1-aminocyclopropyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-(1-aminocyclopropyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167735464) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[7-[[4-(1-aminocyclopropyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[4-(1-aminocyclopropyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167735464
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[7-[[4-(1-aminocyclopropyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNC1(C2CCN(Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C22H28N4O3/c23-22(8-9-22)15-6-10-25(11-7-15)12-14-2-1-3-16-17(14)13-26(21(16)29)18-4-5-19(27)24-20(18)28/h1-3,15,18H,4-13,23H2,(H,24,27,28)
InChIKeyLFXZTAOHECBBSF-UHFFFAOYSA-N
XLogP1.15
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.15
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-[[4-amino-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715820
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-[[4-(3-hydroxypyrrolidin-3-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721635
3-[3-oxo-7-[[4-(2,2,2-trifluoroethylamino)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718444
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-[[4-(azocan-5-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734383
3-[7-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740428
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-aminopiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728297
3-[7-[[4-[(2S,3R)-3-aminooxolan-2-yl]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736388
3-[7-[(3-benzhydryl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171829209

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-(1-aminocyclopropyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[4-(1-aminocyclopropyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167735464) is 3-[7-[[4-(1-aminocyclopropyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[4-(1-aminocyclopropyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[4-(1-aminocyclopropyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NC1(C2CCN(Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.
What is the InChIKey of 3-[7-[[4-(1-aminocyclopropyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LFXZTAOHECBBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c23-22(8-9-22)15-6-10-25(11-7-15)12-14-2-1-3-16-17(14)13-26(21(16)29)18-4-5-19(27)24-20(18)28/h1-3,15,18H,4-13,23H2,(H,24,27,28).
What are the key properties of 3-[7-[[4-(1-aminocyclopropyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[4-(1-aminocyclopropyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 396.49 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-(1-aminocyclopropyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167735464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).