2'-amino-6-ethyl-9,11,11-trimethyl-2,5'-dioxo-9-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-7,8-dihydro-6H-chromene]-3'-carbonitrile

C31H31N3O3 — CID 4889879

About 2'-amino-6-ethyl-9,11,11-trimethyl-2,5'-dioxo-9-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-7,8-dihydro-6H-chromene]-3'-carbonitrile

2'-amino-6-ethyl-9,11,11-trimethyl-2,5'-dioxo-9-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-7,8-dihydro-6H-chromene]-3'-carbonitrile (PubChem CID 4889879) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is 2'-amino-6-ethyl-9,11,11-trimethyl-2,5'-dioxo-9-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-7,8-dihydro-6H-chromene]-3'-carbonitrile.

Molecular Properties

• Compound Name: 2'-amino-6-ethyl-9,11,11-trimethyl-2,5'-dioxo-9-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-7,8-dihydro-6H-chromene]-3'-carbonitrile
• PubChem CID: 4889879
• Molecular Formula: C31H31N3O3
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.24
• IUPAC Name: 2'-amino-6-ethyl-9,11,11-trimethyl-2,5'-dioxo-9-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-7,8-dihydro-6H-chromene]-3'-carbonitrile
• SMILES: CCc1cc2c3c(c1)C(C)(c1ccccc1)CC(C)(C)N3C(=O)C21C(C#N)=C(N)OC2=C1C(=O)CCC2
• InChI: InChI=1S/C31H31N3O3/c1-5-18-14-20-26-21(15-18)31(22(16-32)27(33)37-24-13-9-12-23(35)25(24)31)28(36)34(26)29(2,3)17-30(20,4)19-10-7-6-8-11-19/h6-8,10-11,14-15H,5,9,12-13,17,33H2,1-4H3
• InChIKey: GIBPYHQAWRMZBY-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 96.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2'-amino-6-ethyl-9,11,11-trimethyl-2,5'-dioxo-9-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-7,8-dihydro-6H-chromene]-3'-carbonitrile?

The IUPAC name of 2'-amino-6-ethyl-9,11,11-trimethyl-2,5'-dioxo-9-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-7,8-dihydro-6H-chromene]-3'-carbonitrile (CID 4889879) is 2'-amino-6-ethyl-9,11,11-trimethyl-2,5'-dioxo-9-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-7,8-dihydro-6H-chromene]-3'-carbonitrile.

What is the SMILES notation for 2'-amino-6-ethyl-9,11,11-trimethyl-2,5'-dioxo-9-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-7,8-dihydro-6H-chromene]-3'-carbonitrile?

The canonical SMILES for 2'-amino-6-ethyl-9,11,11-trimethyl-2,5'-dioxo-9-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-7,8-dihydro-6H-chromene]-3'-carbonitrile is CCc1cc2c3c(c1)C(C)(c1ccccc1)CC(C)(C)N3C(=O)C21C(C#N)=C(N)OC2=C1C(=O)CCC2.

What is the InChIKey of 2'-amino-6-ethyl-9,11,11-trimethyl-2,5'-dioxo-9-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-7,8-dihydro-6H-chromene]-3'-carbonitrile?

The InChIKey is GIBPYHQAWRMZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-5-18-14-20-26-21(15-18)31(22(16-32)27(33)37-24-13-9-12-23(35)25(24)31)28(36)34(26)29(2,3)17-30(20,4)19-10-7-6-8-11-19/h6-8,10-11,14-15H,5,9,12-13,17,33H2,1-4H3.

What are the key properties of 2'-amino-6-ethyl-9,11,11-trimethyl-2,5'-dioxo-9-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-7,8-dihydro-6H-chromene]-3'-carbonitrile?

2'-amino-6-ethyl-9,11,11-trimethyl-2,5'-dioxo-9-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-7,8-dihydro-6H-chromene]-3'-carbonitrile has a molecular weight of 493.61 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-6-ethyl-9,11,11-trimethyl-2,5'-dioxo-9-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-7,8-dihydro-6H-chromene]-3'-carbonitrile is sourced from PubChem (CID 4889879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).