3-[6-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H26N4O3 — CID 167719098

IUPAC3-[6-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNC45CCCC(C4)NC5)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H26N4O3/c26-18-6-5-17(19(27)24-18)25-11-14-8-13(3-4-16(14)20(25)28)10-23-21-7-1-2-15(9-21)22-12-21/h3-4,8,15,17,22-23H,1-2,5-7,9-12H2,(H,24,26,27)
InChIKeyDUSJWFVAEGZMEE-UHFFFAOYSA-N
MW382.46 g/mol
LogP0.82
Rot. Bonds4

About 3-[6-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167719098) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[6-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167719098
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3-[6-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNC45CCCC(C4)NC5)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H26N4O3/c26-18-6-5-17(19(27)24-18)25-11-14-8-13(3-4-16(14)20(25)28)10-23-21-7-1-2-15(9-21)22-12-21/h3-4,8,15,17,22-23H,1-2,5-7,9-12H2,(H,24,26,27)
InChIKeyDUSJWFVAEGZMEE-UHFFFAOYSA-N
XLogP0.82
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[(1-bicyclo[2.2.1]heptanylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960696
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-[(2-azaspiro[3.4]octan-5-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727131
3-[6-[[[3-(fluoromethyl)pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721920
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-[[[3-(methoxymethyl)pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726404
3-[6-[[(4,4-difluoro-3-methylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732466
3-[3-oxo-6-[[[4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734852
3-[6-[[[3-(aminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730252
3-[3-oxo-6-[(spiro[5.5]undecan-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960401
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167719098) is 3-[6-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CNC45CCCC(C4)NC5)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DUSJWFVAEGZMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c26-18-6-5-17(19(27)24-18)25-11-14-8-13(3-4-16(14)20(25)28)10-23-21-7-1-2-15(9-21)22-12-21/h3-4,8,15,17,22-23H,1-2,5-7,9-12H2,(H,24,26,27).
What are the key properties of 3-[6-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 382.46 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167719098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).