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

C28H28N2O7 — CID 4966194

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

N-[10-(1,3-benzodioxol-5-ylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 4966194) has the molecular formula C28H28N2O7 and a molecular weight of 504.54 g/mol. Its IUPAC name is N-[10-(1,3-benzodioxol-5-ylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[10-(1,3-benzodioxol-5-ylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• PubChem CID: 4966194
• Molecular Formula: C28H28N2O7
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.19
• IUPAC Name: N-[10-(1,3-benzodioxol-5-ylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(Nc3ccc4c(c3)OCO4)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C28H28N2O7/c1-15(31)29-20-8-5-16-11-25(33-2)27(34-3)28(35-4)26(16)18-7-9-21(22(32)13-19(18)20)30-17-6-10-23-24(12-17)37-14-36-23/h6-7,9-13,20H,5,8,14H2,1-4H3,(H,29,31)(H,30,32)
• InChIKey: ZPONUJIHVXCSRS-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 104.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[10-(1,3-benzodioxol-5-ylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 4966194) is N-[10-(1,3-benzodioxol-5-ylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

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

The canonical SMILES for N-[10-(1,3-benzodioxol-5-ylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(Nc3ccc4c(c3)OCO4)c(=O)cc1C(NC(C)=O)CC2.

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

The InChIKey is ZPONUJIHVXCSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O7/c1-15(31)29-20-8-5-16-11-25(33-2)27(34-3)28(35-4)26(16)18-7-9-21(22(32)13-19(18)20)30-17-6-10-23-24(12-17)37-14-36-23/h6-7,9-13,20H,5,8,14H2,1-4H3,(H,29,31)(H,30,32).

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

N-[10-(1,3-benzodioxol-5-ylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 504.54 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[10-(1,3-benzodioxol-5-ylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 4966194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).