N-(4-azabicyclo[5.4.0]undeca-1(7),2,3,5,8,10-hexaen-9-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

C30H34N2O — CID 91515887

About N-(4-azabicyclo[5.4.0]undeca-1(7),2,3,5,8,10-hexaen-9-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

N-(4-azabicyclo[5.4.0]undeca-1(7),2,3,5,8,10-hexaen-9-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 91515887) has the molecular formula C30H34N2O and a molecular weight of 438.62 g/mol. Its IUPAC name is N-(4-azabicyclo[5.4.0]undeca-1(7),2,3,5,8,10-hexaen-9-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

Molecular Properties

• Compound Name: N-(4-azabicyclo[5.4.0]undeca-1(7),2,3,5,8,10-hexaen-9-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
• PubChem CID: 91515887
• Molecular Formula: C30H34N2O
• Molecular Weight: 438.62 g/mol
• Exact Mass: 438.27
• IUPAC Name: N-(4-azabicyclo[5.4.0]undeca-1(7),2,3,5,8,10-hexaen-9-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
• SMILES: CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1ccc2c(c1)C=CN=C=C2
• InChI: InChI=1S/C30H34N2O/c1-22(11-14-28-24(3)10-7-17-30(28,4)5)8-6-9-23(2)20-29(33)32-27-13-12-25-15-18-31-19-16-26(25)21-27/h6,8-9,11-16,19-21H,7,10,17H2,1-5H3,(H,32,33)
• InChIKey: ZYEILVVKHKUZOC-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.62
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-azabicyclo[5.4.0]undeca-1(7),2,3,5,8,10-hexaen-9-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

The IUPAC name of N-(4-azabicyclo[5.4.0]undeca-1(7),2,3,5,8,10-hexaen-9-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 91515887) is N-(4-azabicyclo[5.4.0]undeca-1(7),2,3,5,8,10-hexaen-9-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

What is the SMILES notation for N-(4-azabicyclo[5.4.0]undeca-1(7),2,3,5,8,10-hexaen-9-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

The canonical SMILES for N-(4-azabicyclo[5.4.0]undeca-1(7),2,3,5,8,10-hexaen-9-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1ccc2c(c1)C=CN=C=C2.

What is the InChIKey of N-(4-azabicyclo[5.4.0]undeca-1(7),2,3,5,8,10-hexaen-9-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

The InChIKey is ZYEILVVKHKUZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O/c1-22(11-14-28-24(3)10-7-17-30(28,4)5)8-6-9-23(2)20-29(33)32-27-13-12-25-15-18-31-19-16-26(25)21-27/h6,8-9,11-16,19-21H,7,10,17H2,1-5H3,(H,32,33).

What are the key properties of N-(4-azabicyclo[5.4.0]undeca-1(7),2,3,5,8,10-hexaen-9-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

N-(4-azabicyclo[5.4.0]undeca-1(7),2,3,5,8,10-hexaen-9-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 438.62 g/mol, XLogP of 7.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-azabicyclo[5.4.0]undeca-1(7),2,3,5,8,10-hexaen-9-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 91515887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).