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

C34H38N4O4 — CID 5107608

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

N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3-methyl-2-phenacylbut-2-enamide (PubChem CID 5107608) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3-methyl-2-phenacylbut-2-enamide.

Molecular Properties

• Compound Name: N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3-methyl-2-phenacylbut-2-enamide
• PubChem CID: 5107608
• Molecular Formula: C34H38N4O4
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.29
• IUPAC Name: N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3-methyl-2-phenacylbut-2-enamide
• SMILES: CCOc1ccc(C=NNC(=O)C(CC(=O)c2ccccc2)=C(C)C)cc1CN1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C34H38N4O4/c1-4-42-32-14-13-24(18-35-36-34(41)29(23(2)3)17-31(39)26-9-6-5-7-10-26)15-28(32)22-37-19-25-16-27(21-37)30-11-8-12-33(40)38(30)20-25/h5-15,18,25,27H,4,16-17,19-22H2,1-3H3,(H,36,41)
• InChIKey: CIFUYGJLOCLUJF-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 93.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3-methyl-2-phenacylbut-2-enamide (CID 5107608) is N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3-methyl-2-phenacylbut-2-enamide.

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

The canonical SMILES for N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3-methyl-2-phenacylbut-2-enamide is CCOc1ccc(C=NNC(=O)C(CC(=O)c2ccccc2)=C(C)C)cc1CN1CC2CC(C1)c1cccc(=O)n1C2.

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

The InChIKey is CIFUYGJLOCLUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O4/c1-4-42-32-14-13-24(18-35-36-34(41)29(23(2)3)17-31(39)26-9-6-5-7-10-26)15-28(32)22-37-19-25-16-27(21-37)30-11-8-12-33(40)38(30)20-25/h5-15,18,25,27H,4,16-17,19-22H2,1-3H3,(H,36,41).

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

N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3-methyl-2-phenacylbut-2-enamide has a molecular weight of 566.70 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3-methyl-2-phenacylbut-2-enamide is sourced from PubChem (CID 5107608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).