5-[(3-azabicyclo[3.1.0]hexan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C20H22N4O4 — CID 167726616

IUPAC5-[(3-azabicyclo[3.1.0]hexan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CNCC45CNCC4C5)cc3C2=O)C(=O)N1
InChIInChI=1S/C20H22N4O4/c25-16-4-3-15(17(26)23-16)24-18(27)13-2-1-11(5-14(13)19(24)28)7-21-9-20-6-12(20)8-22-10-20/h1-2,5,12,15,21-22H,3-4,6-10H2,(H,23,25,26)
InChIKeyOWVRNCZBHQZZFC-UHFFFAOYSA-N
MW382.42 g/mol
LogP-0.21
Rot. Bonds5

About 5-[(3-azabicyclo[3.1.0]hexan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[(3-azabicyclo[3.1.0]hexan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167726616) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 5-[(3-azabicyclo[3.1.0]hexan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(3-azabicyclo[3.1.0]hexan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167726616
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name5-[(3-azabicyclo[3.1.0]hexan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CNCC45CNCC4C5)cc3C2=O)C(=O)N1
InChIInChI=1S/C20H22N4O4/c25-16-4-3-15(17(26)23-16)24-18(27)13-2-1-11(5-14(13)19(24)28)7-21-9-20-6-12(20)8-22-10-20/h1-2,5,12,15,21-22H,3-4,6-10H2,(H,23,25,26)
InChIKeyOWVRNCZBHQZZFC-UHFFFAOYSA-N
XLogP-0.21
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[[(1S,5R)-3-azabicyclo[3.1.0]hexan-1-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716953
5-[(2-azabicyclo[2.2.1]heptan-4-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724756
5-[(2-azabicyclo[2.2.1]heptan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727893
5-[[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716886
5-[[(3-aminooxetan-3-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731483
5-[(6-azaspiro[3.4]octan-8-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167732932
5-[(3-azabicyclo[4.1.0]heptan-6-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731252
5-[(3-azabicyclo[3.2.1]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167739570
2-(2,6-dioxopiperidin-3-yl)-5-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]isoindole-1,3-dione
CID 167726514
5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738128
2-(2,6-dioxopiperidin-3-yl)-5-[[[(3R)-pyrrolidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167717864
5-[(3-azabicyclo[5.1.0]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167726409

Frequently Asked Questions

What is the IUPAC name of 5-[(3-azabicyclo[3.1.0]hexan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[(3-azabicyclo[3.1.0]hexan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167726616) is 5-[(3-azabicyclo[3.1.0]hexan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[(3-azabicyclo[3.1.0]hexan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[(3-azabicyclo[3.1.0]hexan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CNCC45CNCC4C5)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[(3-azabicyclo[3.1.0]hexan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is OWVRNCZBHQZZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c25-16-4-3-15(17(26)23-16)24-18(27)13-2-1-11(5-14(13)19(24)28)7-21-9-20-6-12(20)8-22-10-20/h1-2,5,12,15,21-22H,3-4,6-10H2,(H,23,25,26).
What are the key properties of 5-[(3-azabicyclo[3.1.0]hexan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[(3-azabicyclo[3.1.0]hexan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 382.42 g/mol, XLogP of -0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-azabicyclo[3.1.0]hexan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167726616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).