7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-butyl-2,2-bis(ethoxymethyl)-3,7-dioxoheptanamide

C32H40N2O5 — CID 161047044

About 7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-butyl-2,2-bis(ethoxymethyl)-3,7-dioxoheptanamide

7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-butyl-2,2-bis(ethoxymethyl)-3,7-dioxoheptanamide (PubChem CID 161047044) has the molecular formula C32H40N2O5 and a molecular weight of 532.68 g/mol. Its IUPAC name is 7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-butyl-2,2-bis(ethoxymethyl)-3,7-dioxoheptanamide.

Molecular Properties

• Compound Name: 7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-butyl-2,2-bis(ethoxymethyl)-3,7-dioxoheptanamide
• PubChem CID: 161047044
• Molecular Formula: C32H40N2O5
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.29
• IUPAC Name: 7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-butyl-2,2-bis(ethoxymethyl)-3,7-dioxoheptanamide
• SMILES: CCCCNC(=O)C(COCC)(COCC)C(=O)CCCC(=O)N1Cc2ccccc2C#Cc2ccccc21
• InChI: InChI=1S/C32H40N2O5/c1-4-7-21-33-31(37)32(23-38-5-2,24-39-6-3)29(35)17-12-18-30(36)34-22-27-15-9-8-13-25(27)19-20-26-14-10-11-16-28(26)34/h8-11,13-16H,4-7,12,17-18,21-24H2,1-3H3,(H,33,37)
• InChIKey: UBQCVOSGAAXDGO-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-butyl-2,2-bis(ethoxymethyl)-3,7-dioxoheptanamide?

The IUPAC name of 7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-butyl-2,2-bis(ethoxymethyl)-3,7-dioxoheptanamide (CID 161047044) is 7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-butyl-2,2-bis(ethoxymethyl)-3,7-dioxoheptanamide.

What is the SMILES notation for 7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-butyl-2,2-bis(ethoxymethyl)-3,7-dioxoheptanamide?

The canonical SMILES for 7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-butyl-2,2-bis(ethoxymethyl)-3,7-dioxoheptanamide is CCCCNC(=O)C(COCC)(COCC)C(=O)CCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.

What is the InChIKey of 7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-butyl-2,2-bis(ethoxymethyl)-3,7-dioxoheptanamide?

The InChIKey is UBQCVOSGAAXDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O5/c1-4-7-21-33-31(37)32(23-38-5-2,24-39-6-3)29(35)17-12-18-30(36)34-22-27-15-9-8-13-25(27)19-20-26-14-10-11-16-28(26)34/h8-11,13-16H,4-7,12,17-18,21-24H2,1-3H3,(H,33,37).

What are the key properties of 7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-butyl-2,2-bis(ethoxymethyl)-3,7-dioxoheptanamide?

7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-butyl-2,2-bis(ethoxymethyl)-3,7-dioxoheptanamide has a molecular weight of 532.68 g/mol, XLogP of 4.65, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-butyl-2,2-bis(ethoxymethyl)-3,7-dioxoheptanamide is sourced from PubChem (CID 161047044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).