4-acetamido-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]benzamide

C30H33N5O4 — CID 46368760

About 4-acetamido-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]benzamide

4-acetamido-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]benzamide (PubChem CID 46368760) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is 4-acetamido-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-acetamido-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]benzamide
• PubChem CID: 46368760
• Molecular Formula: C30H33N5O4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.25
• IUPAC Name: 4-acetamido-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]benzamide
• SMILES: CCOc1ccc(/C=N/NC(=O)c2ccc(NC(C)=O)cc2)cc1CN1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C30H33N5O4/c1-3-39-28-12-7-21(15-31-33-30(38)23-8-10-26(11-9-23)32-20(2)36)13-25(28)19-34-16-22-14-24(18-34)27-5-4-6-29(37)35(27)17-22/h4-13,15,22,24H,3,14,16-19H2,1-2H3,(H,32,36)(H,33,38)/b31-15+
• InChIKey: OJGYOXONCFCUGO-IBBHUPRXSA-N
• XLogP: 3.59
• TPSA: 105.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-acetamido-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]benzamide (CID 46368760) is 4-acetamido-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]benzamide.

What is the SMILES notation for 4-acetamido-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]benzamide?

The canonical SMILES for 4-acetamido-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]benzamide is CCOc1ccc(/C=N/NC(=O)c2ccc(NC(C)=O)cc2)cc1CN1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of 4-acetamido-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]benzamide?

The InChIKey is OJGYOXONCFCUGO-IBBHUPRXSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-3-39-28-12-7-21(15-31-33-30(38)23-8-10-26(11-9-23)32-20(2)36)13-25(28)19-34-16-22-14-24(18-34)27-5-4-6-29(37)35(27)17-22/h4-13,15,22,24H,3,14,16-19H2,1-2H3,(H,32,36)(H,33,38)/b31-15+.

What are the key properties of 4-acetamido-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]benzamide?

4-acetamido-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]benzamide has a molecular weight of 527.63 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 46368760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).