3-[6-[(1-bicyclo[2.2.1]heptanylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H25N3O3 — CID 168960696

IUPAC3-[6-[(1-bicyclo[2.2.1]heptanylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNC45CCC(CC4)C5)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H25N3O3/c25-18-4-3-17(19(26)23-18)24-12-15-9-14(1-2-16(15)20(24)27)11-22-21-7-5-13(10-21)6-8-21/h1-2,9,13,17,22H,3-8,10-12H2,(H,23,25,26)
InChIKeyDPFZIYCEUKKMBH-UHFFFAOYSA-N
MW367.45 g/mol
LogP1.87
Rot. Bonds4

About 3-[6-[(1-bicyclo[2.2.1]heptanylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(1-bicyclo[2.2.1]heptanylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 168960696) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-[6-[(1-bicyclo[2.2.1]heptanylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(1-bicyclo[2.2.1]heptanylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID168960696
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name3-[6-[(1-bicyclo[2.2.1]heptanylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNC45CCC(CC4)C5)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H25N3O3/c25-18-4-3-17(19(26)23-18)24-12-15-9-14(1-2-16(15)20(24)27)11-22-21-7-5-13(10-21)6-8-21/h1-2,9,13,17,22H,3-8,10-12H2,(H,23,25,26)
InChIKeyDPFZIYCEUKKMBH-UHFFFAOYSA-N
XLogP1.87
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[[(3-amino-1-bicyclo[1.1.1]pentanyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724830
3-[6-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719098
3-[3-oxo-6-[[[4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734852
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
3-[6-[[[1-(azetidin-3-ylmethyl)cyclopropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731720
3-[6-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718493
3-[6-[[(4,4-difluoro-3-methylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732466
3-[6-[[[3-(fluoromethyl)pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721920
3-[6-[[[3-(aminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730252
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
3-[6-[(2-azaspiro[3.4]octan-5-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727131
3-[6-[[2-(ethylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736726

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1-bicyclo[2.2.1]heptanylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(1-bicyclo[2.2.1]heptanylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 168960696) is 3-[6-[(1-bicyclo[2.2.1]heptanylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(1-bicyclo[2.2.1]heptanylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(1-bicyclo[2.2.1]heptanylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CNC45CCC(CC4)C5)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[(1-bicyclo[2.2.1]heptanylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DPFZIYCEUKKMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-18-4-3-17(19(26)23-18)24-12-15-9-14(1-2-16(15)20(24)27)11-22-21-7-5-13(10-21)6-8-21/h1-2,9,13,17,22H,3-8,10-12H2,(H,23,25,26).
What are the key properties of 3-[6-[(1-bicyclo[2.2.1]heptanylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(1-bicyclo[2.2.1]heptanylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 367.45 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(1-bicyclo[2.2.1]heptanylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 168960696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).