N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C29H32N4O4 — CID 3469423

About N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 3469423) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 3469423
• Molecular Formula: C29H32N4O4
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.24
• IUPAC Name: N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: CC(C)C(NC(=O)N1CC2CC(C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C29H32N4O4/c1-19(2)27(28(35)30-22-11-13-24(14-12-22)37-23-7-4-3-5-8-23)31-29(36)32-16-20-15-21(18-32)25-9-6-10-26(34)33(25)17-20/h3-14,19-21,27H,15-18H2,1-2H3,(H,30,35)(H,31,36)
• InChIKey: ULLKYDOWDYVIGJ-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The IUPAC name of N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 3469423) is N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

What is the SMILES notation for N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The canonical SMILES for N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is CC(C)C(NC(=O)N1CC2CC(C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(Oc2ccccc2)cc1.

What is the InChIKey of N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The InChIKey is ULLKYDOWDYVIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-19(2)27(28(35)30-22-11-13-24(14-12-22)37-23-7-4-3-5-8-23)31-29(36)32-16-20-15-21(18-32)25-9-6-10-26(34)33(25)17-20/h3-14,19-21,27H,15-18H2,1-2H3,(H,30,35)(H,31,36).

What are the key properties of N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 3469423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).