2'-amino-6,7',7',9,11,11-hexamethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-6,8-dihydrochromene]-3'-carbonitrile

C26H27N3O3 — CID 2968782

About 2'-amino-6,7',7',9,11,11-hexamethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-6,8-dihydrochromene]-3'-carbonitrile

2'-amino-6,7',7',9,11,11-hexamethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-6,8-dihydrochromene]-3'-carbonitrile (PubChem CID 2968782) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2'-amino-6,7',7',9,11,11-hexamethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-6,8-dihydrochromene]-3'-carbonitrile.

Molecular Properties

• Compound Name: 2'-amino-6,7',7',9,11,11-hexamethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-6,8-dihydrochromene]-3'-carbonitrile
• PubChem CID: 2968782
• Molecular Formula: C26H27N3O3
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.21
• IUPAC Name: 2'-amino-6,7',7',9,11,11-hexamethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-6,8-dihydrochromene]-3'-carbonitrile
• SMILES: CC1=CC(C)(C)N2C(=O)C3(C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)c3cc(C)cc1c32
• InChI: InChI=1S/C26H27N3O3/c1-13-7-15-14(2)9-25(5,6)29-21(15)16(8-13)26(23(29)31)17(12-27)22(28)32-19-11-24(3,4)10-18(30)20(19)26/h7-9H,10-11,28H2,1-6H3
• InChIKey: BEMWATGNZCRZPK-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 96.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2'-amino-6,7',7',9,11,11-hexamethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-6,8-dihydrochromene]-3'-carbonitrile?

The IUPAC name of 2'-amino-6,7',7',9,11,11-hexamethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-6,8-dihydrochromene]-3'-carbonitrile (CID 2968782) is 2'-amino-6,7',7',9,11,11-hexamethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-6,8-dihydrochromene]-3'-carbonitrile.

What is the SMILES notation for 2'-amino-6,7',7',9,11,11-hexamethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-6,8-dihydrochromene]-3'-carbonitrile?

The canonical SMILES for 2'-amino-6,7',7',9,11,11-hexamethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-6,8-dihydrochromene]-3'-carbonitrile is CC1=CC(C)(C)N2C(=O)C3(C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)c3cc(C)cc1c32.

What is the InChIKey of 2'-amino-6,7',7',9,11,11-hexamethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-6,8-dihydrochromene]-3'-carbonitrile?

The InChIKey is BEMWATGNZCRZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-13-7-15-14(2)9-25(5,6)29-21(15)16(8-13)26(23(29)31)17(12-27)22(28)32-19-11-24(3,4)10-18(30)20(19)26/h7-9H,10-11,28H2,1-6H3.

What are the key properties of 2'-amino-6,7',7',9,11,11-hexamethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-6,8-dihydrochromene]-3'-carbonitrile?

2'-amino-6,7',7',9,11,11-hexamethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-6,8-dihydrochromene]-3'-carbonitrile has a molecular weight of 429.52 g/mol, XLogP of 4.14, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-6,7',7',9,11,11-hexamethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-6,8-dihydrochromene]-3'-carbonitrile is sourced from PubChem (CID 2968782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).