(1R,9S)-5-(4-acetamidophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C26H32N4O3 — CID 162803520

About (1R,9S)-5-(4-acetamidophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(1R,9S)-5-(4-acetamidophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 162803520) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is (1R,9S)-5-(4-acetamidophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: (1R,9S)-5-(4-acetamidophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 162803520
• Molecular Formula: C26H32N4O3
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.25
• IUPAC Name: (1R,9S)-5-(4-acetamidophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: CC(=O)Nc1ccc(-c2ccc3n(c2=O)C[C@@H]2C[C@@H]3CN(C(=O)NC3CCCCC3)C2)cc1
• InChI: InChI=1S/C26H32N4O3/c1-17(31)27-22-9-7-19(8-10-22)23-11-12-24-20-13-18(15-30(24)25(23)32)14-29(16-20)26(33)28-21-5-3-2-4-6-21/h7-12,18,20-21H,2-6,13-16H2,1H3,(H,27,31)(H,28,33)/t18-,20-/m1/s1
• InChIKey: XFBQOVMSZPYEGF-UYAOXDASSA-N
• XLogP: 3.94
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(4-acetamidophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The IUPAC name of (1R,9S)-5-(4-acetamidophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 162803520) is (1R,9S)-5-(4-acetamidophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

What is the SMILES notation for (1R,9S)-5-(4-acetamidophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The canonical SMILES for (1R,9S)-5-(4-acetamidophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is CC(=O)Nc1ccc(-c2ccc3n(c2=O)C[C@@H]2C[C@@H]3CN(C(=O)NC3CCCCC3)C2)cc1.

What is the InChIKey of (1R,9S)-5-(4-acetamidophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The InChIKey is XFBQOVMSZPYEGF-UYAOXDASSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-17(31)27-22-9-7-19(8-10-22)23-11-12-24-20-13-18(15-30(24)25(23)32)14-29(16-20)26(33)28-21-5-3-2-4-6-21/h7-12,18,20-21H,2-6,13-16H2,1H3,(H,27,31)(H,28,33)/t18-,20-/m1/s1.

What are the key properties of (1R,9S)-5-(4-acetamidophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

(1R,9S)-5-(4-acetamidophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-5-(4-acetamidophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 162803520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).