N-(2-methoxyethyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-(3-phenylprop-2-enoylamino)benzamide

C30H32N4O4 — CID 5070671

About N-(2-methoxyethyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-(3-phenylprop-2-enoylamino)benzamide

N-(2-methoxyethyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-(3-phenylprop-2-enoylamino)benzamide (PubChem CID 5070671) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-(3-phenylprop-2-enoylamino)benzamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-(3-phenylprop-2-enoylamino)benzamide
• PubChem CID: 5070671
• Molecular Formula: C30H32N4O4
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.24
• IUPAC Name: N-(2-methoxyethyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-(3-phenylprop-2-enoylamino)benzamide
• SMILES: COCCNC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)C=Cc2ccccc2)c1
• InChI: InChI=1S/C30H32N4O4/c1-38-15-14-31-30(37)23-11-12-27(25(17-23)32-28(35)13-10-21-6-3-2-4-7-21)33-18-22-16-24(20-33)26-8-5-9-29(36)34(26)19-22/h2-13,17,22,24H,14-16,18-20H2,1H3,(H,31,37)(H,32,35)
• InChIKey: KMSDKLNDMMZTPN-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-(3-phenylprop-2-enoylamino)benzamide?

The IUPAC name of N-(2-methoxyethyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-(3-phenylprop-2-enoylamino)benzamide (CID 5070671) is N-(2-methoxyethyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-(3-phenylprop-2-enoylamino)benzamide.

What is the SMILES notation for N-(2-methoxyethyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-(3-phenylprop-2-enoylamino)benzamide?

The canonical SMILES for N-(2-methoxyethyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-(3-phenylprop-2-enoylamino)benzamide is COCCNC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)C=Cc2ccccc2)c1.

What is the InChIKey of N-(2-methoxyethyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-(3-phenylprop-2-enoylamino)benzamide?

The InChIKey is KMSDKLNDMMZTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4/c1-38-15-14-31-30(37)23-11-12-27(25(17-23)32-28(35)13-10-21-6-3-2-4-7-21)33-18-22-16-24(20-33)26-8-5-9-29(36)34(26)19-22/h2-13,17,22,24H,14-16,18-20H2,1H3,(H,31,37)(H,32,35).

What are the key properties of N-(2-methoxyethyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-(3-phenylprop-2-enoylamino)benzamide?

N-(2-methoxyethyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-(3-phenylprop-2-enoylamino)benzamide has a molecular weight of 512.61 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-(3-phenylprop-2-enoylamino)benzamide is sourced from PubChem (CID 5070671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).