2-amino-4,4-dipropoxy-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

C22H28N4O5 — CID 3384476

About 2-amino-4,4-dipropoxy-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

2-amino-4,4-dipropoxy-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 3384476) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-amino-4,4-dipropoxy-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-4,4-dipropoxy-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
• PubChem CID: 3384476
• Molecular Formula: C22H28N4O5
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.21
• IUPAC Name: 2-amino-4,4-dipropoxy-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
• SMILES: CCCOC1(OCCC)N=C(N)C2(C#N)C(c3c(OC)cc(OC)cc3OC)C12C#N
• InChI: InChI=1S/C22H28N4O5/c1-6-8-30-22(31-9-7-2)21(13-24)18(20(21,12-23)19(25)26-22)17-15(28-4)10-14(27-3)11-16(17)29-5/h10-11,18H,6-9H2,1-5H3,(H2,25,26)
• InChIKey: RBKCUTVXQLRXLV-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 132.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,4-dipropoxy-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?

The IUPAC name of 2-amino-4,4-dipropoxy-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 3384476) is 2-amino-4,4-dipropoxy-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

What is the SMILES notation for 2-amino-4,4-dipropoxy-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?

The canonical SMILES for 2-amino-4,4-dipropoxy-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCCOC1(OCCC)N=C(N)C2(C#N)C(c3c(OC)cc(OC)cc3OC)C12C#N.

What is the InChIKey of 2-amino-4,4-dipropoxy-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?

The InChIKey is RBKCUTVXQLRXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-6-8-30-22(31-9-7-2)21(13-24)18(20(21,12-23)19(25)26-22)17-15(28-4)10-14(27-3)11-16(17)29-5/h10-11,18H,6-9H2,1-5H3,(H2,25,26).

What are the key properties of 2-amino-4,4-dipropoxy-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?

2-amino-4,4-dipropoxy-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 428.49 g/mol, XLogP of 2.71, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4,4-dipropoxy-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 3384476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).