dimethyl 5-[[2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate

C28H31N3O8 — CID 124832626

About dimethyl 5-[[2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 124832626) has the molecular formula C28H31N3O8 and a molecular weight of 537.57 g/mol. Its IUPAC name is dimethyl 5-[[2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
• PubChem CID: 124832626
• Molecular Formula: C28H31N3O8
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.21
• IUPAC Name: dimethyl 5-[[2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@H]3N2C(=O)c2ccccc2OC)cc(C(=O)OC)c1
• InChI: InChI=1S/C28H31N3O8/c1-37-23-11-7-4-8-19(23)26(34)31-21-10-6-5-9-20(21)30-25(33)22(31)15-24(32)29-18-13-16(27(35)38-2)12-17(14-18)28(36)39-3/h4,7-8,11-14,20-22H,5-6,9-10,15H2,1-3H3,(H,29,32)(H,30,33)/t20-,21-,22-/m1/s1
• InChIKey: JLLAAUQOIIXJFF-YPAWHYETSA-N
• XLogP: 2.55
• TPSA: 140.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[[2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate (CID 124832626) is dimethyl 5-[[2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[[2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[[2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@H]3N2C(=O)c2ccccc2OC)cc(C(=O)OC)c1.

What is the InChIKey of dimethyl 5-[[2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate?

The InChIKey is JLLAAUQOIIXJFF-YPAWHYETSA-N. The full InChI is InChI=1S/C28H31N3O8/c1-37-23-11-7-4-8-19(23)26(34)31-21-10-6-5-9-20(21)30-25(33)22(31)15-24(32)29-18-13-16(27(35)38-2)12-17(14-18)28(36)39-3/h4,7-8,11-14,20-22H,5-6,9-10,15H2,1-3H3,(H,29,32)(H,30,33)/t20-,21-,22-/m1/s1.

What are the key properties of dimethyl 5-[[2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate?

dimethyl 5-[[2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 537.57 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 124832626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).