3-[5-[[[1-(aminomethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H28N4O4 — CID 167721180

About 3-[5-[[[1-(aminomethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[[1-(aminomethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167721180) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[5-[[[1-(aminomethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[[1-(aminomethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167721180
• Molecular Formula: C22H28N4O4
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.21
• IUPAC Name: 3-[5-[[[1-(aminomethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1(C)OC2(CN)CC1(NCc1ccc3c(c1)C(=O)N(C1CCC(=O)NC1=O)C3)C2
• InChI: InChI=1S/C22H28N4O4/c1-20(2)22(10-21(11-22,12-23)30-20)24-8-13-3-4-14-9-26(19(29)15(14)7-13)16-5-6-17(27)25-18(16)28/h3-4,7,16,24H,5-6,8-12,23H2,1-2H3,(H,25,27,28)
• InChIKey: HUSIKHQJZAKVHS-UHFFFAOYSA-N
• XLogP: 0.58
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[1-(aminomethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[[[1-(aminomethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167721180) is 3-[5-[[[1-(aminomethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[[[1-(aminomethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[[[1-(aminomethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C)OC2(CN)CC1(NCc1ccc3c(c1)C(=O)N(C1CCC(=O)NC1=O)C3)C2.

What is the InChIKey of 3-[5-[[[1-(aminomethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is HUSIKHQJZAKVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-20(2)22(10-21(11-22,12-23)30-20)24-8-13-3-4-14-9-26(19(29)15(14)7-13)16-5-6-17(27)25-18(16)28/h3-4,7,16,24H,5-6,8-12,23H2,1-2H3,(H,25,27,28).

What are the key properties of 3-[5-[[[1-(aminomethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[[[1-(aminomethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 412.49 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[[1-(aminomethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167721180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).