N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethylbenzoyl)-6-methoxy-4-oxoquinolin-1-yl]acetamide

C29H26N2O6 — CID 2136173

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethylbenzoyl)-6-methoxy-4-oxoquinolin-1-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethylbenzoyl)-6-methoxy-4-oxoquinolin-1-yl]acetamide (PubChem CID 2136173) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethylbenzoyl)-6-methoxy-4-oxoquinolin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethylbenzoyl)-6-methoxy-4-oxoquinolin-1-yl]acetamide
• PubChem CID: 2136173
• Molecular Formula: C29H26N2O6
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.18
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethylbenzoyl)-6-methoxy-4-oxoquinolin-1-yl]acetamide
• SMILES: COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)c(C)c1)cn2CC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H26N2O6/c1-17-4-5-19(12-18(17)2)28(33)23-15-31(24-8-7-21(35-3)14-22(24)29(23)34)16-27(32)30-20-6-9-25-26(13-20)37-11-10-36-25/h4-9,12-15H,10-11,16H2,1-3H3,(H,30,32)
• InChIKey: JTTODIJQNQRUKH-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethylbenzoyl)-6-methoxy-4-oxoquinolin-1-yl]acetamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethylbenzoyl)-6-methoxy-4-oxoquinolin-1-yl]acetamide (CID 2136173) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethylbenzoyl)-6-methoxy-4-oxoquinolin-1-yl]acetamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethylbenzoyl)-6-methoxy-4-oxoquinolin-1-yl]acetamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethylbenzoyl)-6-methoxy-4-oxoquinolin-1-yl]acetamide is COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)c(C)c1)cn2CC(=O)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethylbenzoyl)-6-methoxy-4-oxoquinolin-1-yl]acetamide?

The InChIKey is JTTODIJQNQRUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O6/c1-17-4-5-19(12-18(17)2)28(33)23-15-31(24-8-7-21(35-3)14-22(24)29(23)34)16-27(32)30-20-6-9-25-26(13-20)37-11-10-36-25/h4-9,12-15H,10-11,16H2,1-3H3,(H,30,32).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethylbenzoyl)-6-methoxy-4-oxoquinolin-1-yl]acetamide?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethylbenzoyl)-6-methoxy-4-oxoquinolin-1-yl]acetamide has a molecular weight of 498.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethylbenzoyl)-6-methoxy-4-oxoquinolin-1-yl]acetamide is sourced from PubChem (CID 2136173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).