methyl 4-[[4-[[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]methyl]benzoate

C36H36N4O6 — CID 130275733

About methyl 4-[[4-[[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]methyl]benzoate

methyl 4-[[4-[[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]methyl]benzoate (PubChem CID 130275733) has the molecular formula C36H36N4O6 and a molecular weight of 620.71 g/mol. Its IUPAC name is methyl 4-[[4-[[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[4-[[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]methyl]benzoate
• PubChem CID: 130275733
• Molecular Formula: C36H36N4O6
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.26
• IUPAC Name: methyl 4-[[4-[[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]methyl]benzoate
• SMILES: COC(=O)c1ccc(CN2CCC(CN3CC(=O)N4C(Cc5c([nH]c6ccccc56)C4c4ccc5c(c4)OCO5)C3=O)CC2)cc1
• InChI: InChI=1S/C36H36N4O6/c1-44-36(43)24-8-6-22(7-9-24)18-38-14-12-23(13-15-38)19-39-20-32(41)40-29(35(39)42)17-27-26-4-2-3-5-28(26)37-33(27)34(40)25-10-11-30-31(16-25)46-21-45-30/h2-11,16,23,29,34,37H,12-15,17-21H2,1H3
• InChIKey: HEQXXTCYKDECGM-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 104.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[4-[[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]methyl]benzoate (CID 130275733) is methyl 4-[[4-[[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 4-[[4-[[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]methyl]benzoate?

The canonical SMILES for methyl 4-[[4-[[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC(CN3CC(=O)N4C(Cc5c([nH]c6ccccc56)C4c4ccc5c(c4)OCO5)C3=O)CC2)cc1.

What is the InChIKey of methyl 4-[[4-[[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]methyl]benzoate?

The InChIKey is HEQXXTCYKDECGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O6/c1-44-36(43)24-8-6-22(7-9-24)18-38-14-12-23(13-15-38)19-39-20-32(41)40-29(35(39)42)17-27-26-4-2-3-5-28(26)37-33(27)34(40)25-10-11-30-31(16-25)46-21-45-30/h2-11,16,23,29,34,37H,12-15,17-21H2,1H3.

What are the key properties of methyl 4-[[4-[[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]methyl]benzoate?

methyl 4-[[4-[[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]methyl]benzoate has a molecular weight of 620.71 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-[[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 130275733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).