dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylate

C27H27N3O9 — CID 46253351

About dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 46253351) has the molecular formula C27H27N3O9 and a molecular weight of 537.53 g/mol. Its IUPAC name is dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylate
• PubChem CID: 46253351
• Molecular Formula: C27H27N3O9
• Molecular Weight: 537.53 g/mol
• Exact Mass: 537.17
• IUPAC Name: dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylate
• SMILES: CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4cc(C(=O)OC)cc(C(=O)OC)c4)cc3C2=O)CC1
• InChI: InChI=1S/C27H27N3O9/c1-4-39-27(36)29-9-7-19(8-10-29)30-23(32)20-6-5-15(14-21(20)24(30)33)22(31)28-18-12-16(25(34)37-2)11-17(13-18)26(35)38-3/h5-6,11-14,19H,4,7-10H2,1-3H3,(H,28,31)
• InChIKey: YVGOHIHZLFLZGK-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 148.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.53
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylate (CID 46253351) is dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylate is CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4cc(C(=O)OC)cc(C(=O)OC)c4)cc3C2=O)CC1.

What is the InChIKey of dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylate?

The InChIKey is YVGOHIHZLFLZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O9/c1-4-39-27(36)29-9-7-19(8-10-29)30-23(32)20-6-5-15(14-21(20)24(30)33)22(31)28-18-12-16(25(34)37-2)11-17(13-18)26(35)38-3/h5-6,11-14,19H,4,7-10H2,1-3H3,(H,28,31).

What are the key properties of dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylate?

dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 537.53 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 46253351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).