N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide

C28H30N4O6 — CID 46368753

About N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide

N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide (PubChem CID 46368753) has the molecular formula C28H30N4O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide
• PubChem CID: 46368753
• Molecular Formula: C28H30N4O6
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.22
• IUPAC Name: N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide
• SMILES: CCOc1ccc(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)cc1CN1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C28H30N4O6/c1-2-38-25-7-6-17(12-29-30-28(37)19-10-23(33)27(36)24(34)11-19)8-21(25)16-31-13-18-9-20(15-31)22-4-3-5-26(35)32(22)14-18/h3-8,10-12,18,20,33-34,36H,2,9,13-16H2,1H3,(H,30,37)/b29-12+
• InChIKey: RXLQVLRGQUYOBB-XKJRVUDJSA-N
• XLogP: 2.75
• TPSA: 136.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide?

The IUPAC name of N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide (CID 46368753) is N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide.

What is the SMILES notation for N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide?

The canonical SMILES for N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide is CCOc1ccc(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)cc1CN1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide?

The InChIKey is RXLQVLRGQUYOBB-XKJRVUDJSA-N. The full InChI is InChI=1S/C28H30N4O6/c1-2-38-25-7-6-17(12-29-30-28(37)19-10-23(33)27(36)24(34)11-19)8-21(25)16-31-13-18-9-20(15-31)22-4-3-5-26(35)32(22)14-18/h3-8,10-12,18,20,33-34,36H,2,9,13-16H2,1H3,(H,30,37)/b29-12+.

What are the key properties of N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide?

N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide has a molecular weight of 518.57 g/mol, XLogP of 2.75, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide is sourced from PubChem (CID 46368753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).