9-(3-ethoxy-4-propoxyphenyl)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

C31H39N3O5 — CID 4836786

About 9-(3-ethoxy-4-propoxyphenyl)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

9-(3-ethoxy-4-propoxyphenyl)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (PubChem CID 4836786) has the molecular formula C31H39N3O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is 9-(3-ethoxy-4-propoxyphenyl)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.

Molecular Properties

• Compound Name: 9-(3-ethoxy-4-propoxyphenyl)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• PubChem CID: 4836786
• Molecular Formula: C31H39N3O5
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.29
• IUPAC Name: 9-(3-ethoxy-4-propoxyphenyl)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• SMILES: CCCOc1ccc(C2CN3C(=O)CN(CCCCCO)C(=O)C3(C)c3[nH]c4ccccc4c32)cc1OCC
• InChI: InChI=1S/C31H39N3O5/c1-4-17-39-25-14-13-21(18-26(25)38-5-2)23-19-34-27(36)20-33(15-9-6-10-16-35)30(37)31(34,3)29-28(23)22-11-7-8-12-24(22)32-29/h7-8,11-14,18,23,32,35H,4-6,9-10,15-17,19-20H2,1-3H3
• InChIKey: ZYTAFYHXSXQSEN-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 95.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(3-ethoxy-4-propoxyphenyl)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

The IUPAC name of 9-(3-ethoxy-4-propoxyphenyl)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (CID 4836786) is 9-(3-ethoxy-4-propoxyphenyl)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.

What is the SMILES notation for 9-(3-ethoxy-4-propoxyphenyl)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

The canonical SMILES for 9-(3-ethoxy-4-propoxyphenyl)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is CCCOc1ccc(C2CN3C(=O)CN(CCCCCO)C(=O)C3(C)c3[nH]c4ccccc4c32)cc1OCC.

What is the InChIKey of 9-(3-ethoxy-4-propoxyphenyl)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

The InChIKey is ZYTAFYHXSXQSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5/c1-4-17-39-25-14-13-21(18-26(25)38-5-2)23-19-34-27(36)20-33(15-9-6-10-16-35)30(37)31(34,3)29-28(23)22-11-7-8-12-24(22)32-29/h7-8,11-14,18,23,32,35H,4-6,9-10,15-17,19-20H2,1-3H3.

What are the key properties of 9-(3-ethoxy-4-propoxyphenyl)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

9-(3-ethoxy-4-propoxyphenyl)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione has a molecular weight of 533.67 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-ethoxy-4-propoxyphenyl)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is sourced from PubChem (CID 4836786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).