4-[[[(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C20H22N4O4 — CID 167723597

IUPAC4-[[[(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNC[C@H]4NC[C@@H]5C[C@@H]54)c3C2=O)C(=O)N1
InChIInChI=1S/C20H22N4O4/c25-16-5-4-15(18(26)23-16)24-19(27)12-3-1-2-10(17(12)20(24)28)7-21-9-14-13-6-11(13)8-22-14/h1-3,11,13-15,21-22H,4-9H2,(H,23,25,26)/t11-,13-,14+,15?/m0/s1
InChIKeyOUHKYVVYAMUKQJ-YXQSOJMXSA-N
MW382.42 g/mol
LogP-0.21
Rot. Bonds5

About 4-[[[(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[[(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167723597) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-[[[(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[[(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167723597
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name4-[[[(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNC[C@H]4NC[C@@H]5C[C@@H]54)c3C2=O)C(=O)N1
InChIInChI=1S/C20H22N4O4/c25-16-5-4-15(18(26)23-16)24-19(27)12-3-1-2-10(17(12)20(24)28)7-21-9-14-13-6-11(13)8-22-14/h1-3,11,13-15,21-22H,4-9H2,(H,23,25,26)/t11-,13-,14+,15?/m0/s1
InChIKeyOUHKYVVYAMUKQJ-YXQSOJMXSA-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'}

Analyze 4-[[[(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-[[[(2R)-pyrrolidin-2-yl]methylamino]methyl]isoindole-1,3-dione
CID 167725576
4-[[(3-amino-2,2-dimethylcyclobutyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167732341
2-(2,6-dioxopiperidin-3-yl)-4-[[(3-methylpiperidin-4-yl)methylamino]methyl]isoindole-1,3-dione
CID 167716781
4-(chloromethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870811
4-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727973
4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724884
4-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167734587
2-(2,6-dioxopiperidin-3-yl)-4-[(2-piperidin-2-ylethylamino)methyl]isoindole-1,3-dione
CID 167732427
4-[[[(1R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167730533
2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R,2S)-2-piperidin-4-ylcyclopropyl]amino]methyl]isoindole-1,3-dione
CID 167734806
4-[[3-(2-aminoethoxy)propylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167735926
4-[[2-[2-(2-aminoethoxy)ethoxy]ethylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741043

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[[(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167723597) is 4-[[[(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[[(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[[(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CNC[C@H]4NC[C@@H]5C[C@@H]54)c3C2=O)C(=O)N1.
What is the InChIKey of 4-[[[(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is OUHKYVVYAMUKQJ-YXQSOJMXSA-N. The full InChI is InChI=1S/C20H22N4O4/c25-16-5-4-15(18(26)23-16)24-19(27)12-3-1-2-10(17(12)20(24)28)7-21-9-14-13-6-11(13)8-22-14/h1-3,11,13-15,21-22H,4-9H2,(H,23,25,26)/t11-,13-,14+,15?/m0/s1.
What are the key properties of 4-[[[(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[[(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]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 4-[[[(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167723597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).