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

C33H43N3O6 — CID 163088243

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

4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(cyclohexen-1-yl)ethyl]butanamide (PubChem CID 163088243) has the molecular formula C33H43N3O6 and a molecular weight of 577.72 g/mol. Its IUPAC name is 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(cyclohexen-1-yl)ethyl]butanamide.

Molecular Properties

• Compound Name: 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(cyclohexen-1-yl)ethyl]butanamide
• PubChem CID: 163088243
• Molecular Formula: C33H43N3O6
• Molecular Weight: 577.72 g/mol
• Exact Mass: 577.32
• IUPAC Name: 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(cyclohexen-1-yl)ethyl]butanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCCC3=CCCCC3)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C33H43N3O6/c1-21(37)36-26-14-12-23-19-29(40-2)32(41-3)33(42-4)31(23)24-13-15-27(28(38)20-25(24)26)34-17-8-11-30(39)35-18-16-22-9-6-5-7-10-22/h9,13,15,19-20,26H,5-8,10-12,14,16-18H2,1-4H3,(H,34,38)(H,35,39)(H,36,37)
• InChIKey: HYONKAXWLIIRIN-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.72
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(cyclohexen-1-yl)ethyl]butanamide (CID 163088243) is 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(cyclohexen-1-yl)ethyl]butanamide.

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

The canonical SMILES for 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(cyclohexen-1-yl)ethyl]butanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCCC3=CCCCC3)c(=O)cc1C(NC(C)=O)CC2.

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

The InChIKey is HYONKAXWLIIRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O6/c1-21(37)36-26-14-12-23-19-29(40-2)32(41-3)33(42-4)31(23)24-13-15-27(28(38)20-25(24)26)34-17-8-11-30(39)35-18-16-22-9-6-5-7-10-22/h9,13,15,19-20,26H,5-8,10-12,14,16-18H2,1-4H3,(H,34,38)(H,35,39)(H,36,37).

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

4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(cyclohexen-1-yl)ethyl]butanamide has a molecular weight of 577.72 g/mol, XLogP of 5.06, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(cyclohexen-1-yl)ethyl]butanamide is sourced from PubChem (CID 163088243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).