6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)hexanamide

C33H43N5O6 — CID 163033379

About 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)hexanamide

6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)hexanamide (PubChem CID 163033379) has the molecular formula C33H43N5O6 and a molecular weight of 605.74 g/mol. Its IUPAC name is 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)hexanamide.

Molecular Properties

• Compound Name: 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)hexanamide
• PubChem CID: 163033379
• Molecular Formula: C33H43N5O6
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.32
• IUPAC Name: 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)hexanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3c(C)nn(C)c3C)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C33H43N5O6/c1-19-31(20(2)38(4)37-19)36-29(41)11-9-8-10-16-34-26-15-13-23-24(18-27(26)40)25(35-21(3)39)14-12-22-17-28(42-5)32(43-6)33(44-7)30(22)23/h13,15,17-18,25H,8-12,14,16H2,1-7H3,(H,34,40)(H,35,39)(H,36,41)
• InChIKey: IXKYZRJHRHTQSD-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 132.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)hexanamide?

The IUPAC name of 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)hexanamide (CID 163033379) is 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)hexanamide.

What is the SMILES notation for 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)hexanamide?

The canonical SMILES for 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)hexanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3c(C)nn(C)c3C)c(=O)cc1C(NC(C)=O)CC2.

What is the InChIKey of 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)hexanamide?

The InChIKey is IXKYZRJHRHTQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O6/c1-19-31(20(2)38(4)37-19)36-29(41)11-9-8-10-16-34-26-15-13-23-24(18-27(26)40)25(35-21(3)39)14-12-22-17-28(42-5)32(43-6)33(44-7)30(22)23/h13,15,17-18,25H,8-12,14,16H2,1-7H3,(H,34,40)(H,35,39)(H,36,41).

What are the key properties of 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)hexanamide?

6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)hexanamide has a molecular weight of 605.74 g/mol, XLogP of 4.82, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)hexanamide is sourced from PubChem (CID 163033379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).