2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C19H29N5O2 — CID 90694294

About 2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 90694294) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
• PubChem CID: 90694294
• Molecular Formula: C19H29N5O2
• Molecular Weight: 359.47 g/mol
• Exact Mass: 359.23
• IUPAC Name: 2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
• SMILES: CN(C)C1OC1N1C2CCC1CC(C(N)C(=O)N1C(C#N)CC3CC31)C2
• InChI: InChI=1S/C19H29N5O2/c1-22(2)18-19(26-18)23-12-3-4-13(23)7-11(6-12)16(21)17(25)24-14(9-20)5-10-8-15(10)24/h10-16,18-19H,3-8,21H2,1-2H3
• InChIKey: HEZXNBWITOHXIT-UHFFFAOYSA-N
• XLogP: 0.31
• TPSA: 89.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.47
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?

The IUPAC name of 2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 90694294) is 2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

What is the SMILES notation for 2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?

The canonical SMILES for 2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is CN(C)C1OC1N1C2CCC1CC(C(N)C(=O)N1C(C#N)CC3CC31)C2.

What is the InChIKey of 2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?

The InChIKey is HEZXNBWITOHXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-22(2)18-19(26-18)23-12-3-4-13(23)7-11(6-12)16(21)17(25)24-14(9-20)5-10-8-15(10)24/h10-16,18-19H,3-8,21H2,1-2H3.

What are the key properties of 2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?

2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 359.47 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 90694294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).