4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,8,12,14-pentaen-10-yn-2-yl)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide

C29H38N2O4 — CID 134241691

About 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,8,12,14-pentaen-10-yn-2-yl)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide

4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,8,12,14-pentaen-10-yn-2-yl)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide (PubChem CID 134241691) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,8,12,14-pentaen-10-yn-2-yl)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,8,12,14-pentaen-10-yn-2-yl)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide
• PubChem CID: 134241691
• Molecular Formula: C29H38N2O4
• Molecular Weight: 478.63 g/mol
• Exact Mass: 478.28
• IUPAC Name: 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,8,12,14-pentaen-10-yn-2-yl)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide
• SMILES: CC(C)(C)CCOCCOCCNC(=O)CCC(=O)N1CC2=CCCC=C2C#Cc2ccccc21
• InChI: InChI=1S/C29H38N2O4/c1-29(2,3)16-18-34-20-21-35-19-17-30-27(32)14-15-28(33)31-22-25-10-5-4-8-23(25)12-13-24-9-6-7-11-26(24)31/h6-11H,4-5,14-22H2,1-3H3,(H,30,32)
• InChIKey: HAOOFSAYMZZBAY-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.63
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,8,12,14-pentaen-10-yn-2-yl)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide?

The IUPAC name of 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,8,12,14-pentaen-10-yn-2-yl)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide (CID 134241691) is 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,8,12,14-pentaen-10-yn-2-yl)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide.

What is the SMILES notation for 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,8,12,14-pentaen-10-yn-2-yl)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide?

The canonical SMILES for 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,8,12,14-pentaen-10-yn-2-yl)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide is CC(C)(C)CCOCCOCCNC(=O)CCC(=O)N1CC2=CCCC=C2C#Cc2ccccc21.

What is the InChIKey of 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,8,12,14-pentaen-10-yn-2-yl)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide?

The InChIKey is HAOOFSAYMZZBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-29(2,3)16-18-34-20-21-35-19-17-30-27(32)14-15-28(33)31-22-25-10-5-4-8-23(25)12-13-24-9-6-7-11-26(24)31/h6-11H,4-5,14-22H2,1-3H3,(H,30,32).

What are the key properties of 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,8,12,14-pentaen-10-yn-2-yl)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide?

4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,8,12,14-pentaen-10-yn-2-yl)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide has a molecular weight of 478.63 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,8,12,14-pentaen-10-yn-2-yl)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide is sourced from PubChem (CID 134241691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).