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

C30H33N3O7 — CID 163003801

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

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-methoxyphenyl)acetamide (PubChem CID 163003801) has the molecular formula C30H33N3O7 and a molecular weight of 547.61 g/mol. Its IUPAC name is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 163003801
• Molecular Formula: C30H33N3O7
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.23
• IUPAC Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1NC(=O)CNc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2
• InChI: InChI=1S/C30H33N3O7/c1-17(34)32-21-12-10-18-14-26(38-3)29(39-4)30(40-5)28(18)19-11-13-22(24(35)15-20(19)21)31-16-27(36)33-23-8-6-7-9-25(23)37-2/h6-9,11,13-15,21H,10,12,16H2,1-5H3,(H,31,35)(H,32,34)(H,33,36)
• InChIKey: PONMVXVKAIHJJQ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 124.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-methoxyphenyl)acetamide (CID 163003801) is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CNc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2.

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

The InChIKey is PONMVXVKAIHJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O7/c1-17(34)32-21-12-10-18-14-26(38-3)29(39-4)30(40-5)28(18)19-11-13-22(24(35)15-20(19)21)31-16-27(36)33-23-8-6-7-9-25(23)37-2/h6-9,11,13-15,21H,10,12,16H2,1-5H3,(H,31,35)(H,32,34)(H,33,36).

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

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-methoxyphenyl)acetamide has a molecular weight of 547.61 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 163003801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).