[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate

C22H21NO6 — CID 7715103

About [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 7715103) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
• PubChem CID: 7715103
• Molecular Formula: C22H21NO6
• Molecular Weight: 395.41 g/mol
• Exact Mass: 395.14
• IUPAC Name: [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
• SMILES: CC(=O)c1cc2c(cc1NC(=O)COC(=O)c1ccc3c(c1)CCCC3)OCO2
• InChI: InChI=1S/C22H21NO6/c1-13(24)17-9-19-20(29-12-28-19)10-18(17)23-21(25)11-27-22(26)16-7-6-14-4-2-3-5-15(14)8-16/h6-10H,2-5,11-12H2,1H3,(H,23,25)
• InChIKey: INLVMUWARRMGJM-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.41
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?

The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 7715103) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate.

What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?

The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate is CC(=O)c1cc2c(cc1NC(=O)COC(=O)c1ccc3c(c1)CCCC3)OCO2.

What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?

The InChIKey is INLVMUWARRMGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-13(24)17-9-19-20(29-12-28-19)10-18(17)23-21(25)11-27-22(26)16-7-6-14-4-2-3-5-15(14)8-16/h6-10H,2-5,11-12H2,1H3,(H,23,25).

What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 395.41 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 7715103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).