6-oxo-N-[1-oxo-3-phenyl-1-(4-propan-2-ylanilino)propan-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C30H34N4O3 — CID 5180769

About 6-oxo-N-[1-oxo-3-phenyl-1-(4-propan-2-ylanilino)propan-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

6-oxo-N-[1-oxo-3-phenyl-1-(4-propan-2-ylanilino)propan-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 5180769) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 6-oxo-N-[1-oxo-3-phenyl-1-(4-propan-2-ylanilino)propan-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: 6-oxo-N-[1-oxo-3-phenyl-1-(4-propan-2-ylanilino)propan-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 5180769
• Molecular Formula: C30H34N4O3
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.26
• IUPAC Name: 6-oxo-N-[1-oxo-3-phenyl-1-(4-propan-2-ylanilino)propan-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: CC(C)c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1
• InChI: InChI=1S/C30H34N4O3/c1-20(2)23-11-13-25(14-12-23)31-29(36)26(16-21-7-4-3-5-8-21)32-30(37)33-17-22-15-24(19-33)27-9-6-10-28(35)34(27)18-22/h3-14,20,22,24,26H,15-19H2,1-2H3,(H,31,36)(H,32,37)
• InChIKey: OEPFTPUEOHSQKQ-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 6-oxo-N-[1-oxo-3-phenyl-1-(4-propan-2-ylanilino)propan-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 5180769) is 6-oxo-N-[1-oxo-3-phenyl-1-(4-propan-2-ylanilino)propan-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

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

The canonical SMILES for 6-oxo-N-[1-oxo-3-phenyl-1-(4-propan-2-ylanilino)propan-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is CC(C)c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1.

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

The InChIKey is OEPFTPUEOHSQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-20(2)23-11-13-25(14-12-23)31-29(36)26(16-21-7-4-3-5-8-21)32-30(37)33-17-22-15-24(19-33)27-9-6-10-28(35)34(27)18-22/h3-14,20,22,24,26H,15-19H2,1-2H3,(H,31,36)(H,32,37).

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

6-oxo-N-[1-oxo-3-phenyl-1-(4-propan-2-ylanilino)propan-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 498.63 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-N-[1-oxo-3-phenyl-1-(4-propan-2-ylanilino)propan-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 5180769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).