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

C31H29N3O6 — CID 3711207

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

methyl 4-[6-[(3,4-dimethoxyphenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate (PubChem CID 3711207) has the molecular formula C31H29N3O6 and a molecular weight of 539.59 g/mol. Its IUPAC name is methyl 4-[6-[(3,4-dimethoxyphenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[6-[(3,4-dimethoxyphenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate
• PubChem CID: 3711207
• Molecular Formula: C31H29N3O6
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.21
• IUPAC Name: methyl 4-[6-[(3,4-dimethoxyphenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate
• SMILES: COC(=O)c1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(Cc4ccc(OC)c(OC)c4)CC(=O)N32)cc1
• InChI: InChI=1S/C31H29N3O6/c1-38-25-13-8-18(14-26(25)39-2)16-33-17-27(35)34-24(30(33)36)15-22-21-6-4-5-7-23(21)32-28(22)29(34)19-9-11-20(12-10-19)31(37)40-3/h4-14,24,29,32H,15-17H2,1-3H3
• InChIKey: MVUWBZIYDJBNGG-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 101.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of methyl 4-[6-[(3,4-dimethoxyphenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate (CID 3711207) is methyl 4-[6-[(3,4-dimethoxyphenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate.

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

The canonical SMILES for methyl 4-[6-[(3,4-dimethoxyphenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate is COC(=O)c1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(Cc4ccc(OC)c(OC)c4)CC(=O)N32)cc1.

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

The InChIKey is MVUWBZIYDJBNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O6/c1-38-25-13-8-18(14-26(25)39-2)16-33-17-27(35)34-24(30(33)36)15-22-21-6-4-5-7-23(21)32-28(22)29(34)19-9-11-20(12-10-19)31(37)40-3/h4-14,24,29,32H,15-17H2,1-3H3.

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

methyl 4-[6-[(3,4-dimethoxyphenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate has a molecular weight of 539.59 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[6-[(3,4-dimethoxyphenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate is sourced from PubChem (CID 3711207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).