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

C32H37N5O4 — CID 4966484

About 9-(3-ethoxy-4-propoxyphenyl)-4-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-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 4966484) has the molecular formula C32H37N5O4 and a molecular weight of 555.68 g/mol. Its IUPAC name is 9-(3-ethoxy-4-propoxyphenyl)-4-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-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: 4966484
• Molecular Formula: C32H37N5O4
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.28
• IUPAC Name: 9-(3-ethoxy-4-propoxyphenyl)-4-(3-imidazol-1-ylpropyl)-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(CCCn4ccnc4)C(=O)C3(C)c3[nH]c4ccccc4c32)cc1OCC
• InChI: InChI=1S/C32H37N5O4/c1-4-17-41-26-12-11-22(18-27(26)40-5-2)24-19-37-28(38)20-36(15-8-14-35-16-13-33-21-35)31(39)32(37,3)30-29(24)23-9-6-7-10-25(23)34-30/h6-7,9-13,16,18,21,24,34H,4-5,8,14-15,17,19-20H2,1-3H3
• InChIKey: CGKDLWQKAKURCT-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 92.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-(3-ethoxy-4-propoxyphenyl)-4-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (CID 4966484) is 9-(3-ethoxy-4-propoxyphenyl)-4-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-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(CCCn4ccnc4)C(=O)C3(C)c3[nH]c4ccccc4c32)cc1OCC.

What is the InChIKey of 9-(3-ethoxy-4-propoxyphenyl)-4-(3-imidazol-1-ylpropyl)-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 CGKDLWQKAKURCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O4/c1-4-17-41-26-12-11-22(18-27(26)40-5-2)24-19-37-28(38)20-36(15-8-14-35-16-13-33-21-35)31(39)32(37,3)30-29(24)23-9-6-7-10-25(23)34-30/h6-7,9-13,16,18,21,24,34H,4-5,8,14-15,17,19-20H2,1-3H3.

What are the key properties of 9-(3-ethoxy-4-propoxyphenyl)-4-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-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 555.68 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-ethoxy-4-propoxyphenyl)-4-(3-imidazol-1-ylpropyl)-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 4966484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).