2'-amino-4-methyl-6'-(4-octoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

C24H30N4O3 — CID 3363454

About 2'-amino-4-methyl-6'-(4-octoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

2'-amino-4-methyl-6'-(4-octoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (PubChem CID 3363454) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2'-amino-4-methyl-6'-(4-octoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.

Molecular Properties

• Compound Name: 2'-amino-4-methyl-6'-(4-octoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
• PubChem CID: 3363454
• Molecular Formula: C24H30N4O3
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.23
• IUPAC Name: 2'-amino-4-methyl-6'-(4-octoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
• SMILES: CCCCCCCCOc1ccc(C2C3(C#N)C(N)=NC4(OCC(C)O4)C23C#N)cc1
• InChI: InChI=1S/C24H30N4O3/c1-3-4-5-6-7-8-13-29-19-11-9-18(10-12-19)20-22(15-25)21(27)28-24(23(20,22)16-26)30-14-17(2)31-24/h9-12,17,20H,3-8,13-14H2,1-2H3,(H2,27,28)
• InChIKey: BXFKFURSQJXAAW-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 113.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-amino-4-methyl-6'-(4-octoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?

The IUPAC name of 2'-amino-4-methyl-6'-(4-octoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (CID 3363454) is 2'-amino-4-methyl-6'-(4-octoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.

What is the SMILES notation for 2'-amino-4-methyl-6'-(4-octoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?

The canonical SMILES for 2'-amino-4-methyl-6'-(4-octoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is CCCCCCCCOc1ccc(C2C3(C#N)C(N)=NC4(OCC(C)O4)C23C#N)cc1.

What is the InChIKey of 2'-amino-4-methyl-6'-(4-octoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?

The InChIKey is BXFKFURSQJXAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-3-4-5-6-7-8-13-29-19-11-9-18(10-12-19)20-22(15-25)21(27)28-24(23(20,22)16-26)30-14-17(2)31-24/h9-12,17,20H,3-8,13-14H2,1-2H3,(H2,27,28).

What are the key properties of 2'-amino-4-methyl-6'-(4-octoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?

2'-amino-4-methyl-6'-(4-octoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile has a molecular weight of 422.53 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-4-methyl-6'-(4-octoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is sourced from PubChem (CID 3363454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).