2-cyclobutylidene-N-[(2,4-dimethoxyphenyl)methyl]-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide

C30H38N2O6 — CID 145437809

About 2-cyclobutylidene-N-[(2,4-dimethoxyphenyl)methyl]-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide

2-cyclobutylidene-N-[(2,4-dimethoxyphenyl)methyl]-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide (PubChem CID 145437809) has the molecular formula C30H38N2O6 and a molecular weight of 522.64 g/mol. Its IUPAC name is 2-cyclobutylidene-N-[(2,4-dimethoxyphenyl)methyl]-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide.

Molecular Properties

• Compound Name: 2-cyclobutylidene-N-[(2,4-dimethoxyphenyl)methyl]-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide
• PubChem CID: 145437809
• Molecular Formula: C30H38N2O6
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.27
• IUPAC Name: 2-cyclobutylidene-N-[(2,4-dimethoxyphenyl)methyl]-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide
• SMILES: COc1ccc(CNC(=O)C(=C2CCC2)C2CCCCOCCOCc3ccccc3C(=O)N2)c(OC)c1
• InChI: InChI=1S/C30H38N2O6/c1-35-24-14-13-22(27(18-24)36-2)19-31-30(34)28(21-9-7-10-21)26-12-5-6-15-37-16-17-38-20-23-8-3-4-11-25(23)29(33)32-26/h3-4,8,11,13-14,18,26H,5-7,9-10,12,15-17,19-20H2,1-2H3,(H,31,34)(H,32,33)
• InChIKey: GUVKMGGVEQZNGZ-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylidene-N-[(2,4-dimethoxyphenyl)methyl]-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide?

The IUPAC name of 2-cyclobutylidene-N-[(2,4-dimethoxyphenyl)methyl]-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide (CID 145437809) is 2-cyclobutylidene-N-[(2,4-dimethoxyphenyl)methyl]-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide.

What is the SMILES notation for 2-cyclobutylidene-N-[(2,4-dimethoxyphenyl)methyl]-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide?

The canonical SMILES for 2-cyclobutylidene-N-[(2,4-dimethoxyphenyl)methyl]-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide is COc1ccc(CNC(=O)C(=C2CCC2)C2CCCCOCCOCc3ccccc3C(=O)N2)c(OC)c1.

What is the InChIKey of 2-cyclobutylidene-N-[(2,4-dimethoxyphenyl)methyl]-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide?

The InChIKey is GUVKMGGVEQZNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O6/c1-35-24-14-13-22(27(18-24)36-2)19-31-30(34)28(21-9-7-10-21)26-12-5-6-15-37-16-17-38-20-23-8-3-4-11-25(23)29(33)32-26/h3-4,8,11,13-14,18,26H,5-7,9-10,12,15-17,19-20H2,1-2H3,(H,31,34)(H,32,33).

What are the key properties of 2-cyclobutylidene-N-[(2,4-dimethoxyphenyl)methyl]-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide?

2-cyclobutylidene-N-[(2,4-dimethoxyphenyl)methyl]-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide has a molecular weight of 522.64 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclobutylidene-N-[(2,4-dimethoxyphenyl)methyl]-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide is sourced from PubChem (CID 145437809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).