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

C30H28ClN3O2 — CID 4835537

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

4-[(3-chlorophenyl)methyl]-9-(4-ethylphenyl)-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 4835537) has the molecular formula C30H28ClN3O2 and a molecular weight of 498.03 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-9-(4-ethylphenyl)-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: 4-[(3-chlorophenyl)methyl]-9-(4-ethylphenyl)-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: 4835537
• Molecular Formula: C30H28ClN3O2
• Molecular Weight: 498.03 g/mol
• Exact Mass: 497.19
• IUPAC Name: 4-[(3-chlorophenyl)methyl]-9-(4-ethylphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• SMILES: CCc1ccc(C2CN3C(=O)CN(Cc4cccc(Cl)c4)C(=O)C3(C)c3[nH]c4ccccc4c32)cc1
• InChI: InChI=1S/C30H28ClN3O2/c1-3-19-11-13-21(14-12-19)24-17-34-26(35)18-33(16-20-7-6-8-22(31)15-20)29(36)30(34,2)28-27(24)23-9-4-5-10-25(23)32-28/h4-15,24,32H,3,16-18H2,1-2H3
• InChIKey: QQLFQETTZWMJNH-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.03
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-9-(4-ethylphenyl)-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 4-[(3-chlorophenyl)methyl]-9-(4-ethylphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (CID 4835537) is 4-[(3-chlorophenyl)methyl]-9-(4-ethylphenyl)-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 4-[(3-chlorophenyl)methyl]-9-(4-ethylphenyl)-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 4-[(3-chlorophenyl)methyl]-9-(4-ethylphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is CCc1ccc(C2CN3C(=O)CN(Cc4cccc(Cl)c4)C(=O)C3(C)c3[nH]c4ccccc4c32)cc1.

What is the InChIKey of 4-[(3-chlorophenyl)methyl]-9-(4-ethylphenyl)-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 QQLFQETTZWMJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O2/c1-3-19-11-13-21(14-12-19)24-17-34-26(35)18-33(16-20-7-6-8-22(31)15-20)29(36)30(34,2)28-27(24)23-9-4-5-10-25(23)32-28/h4-15,24,32H,3,16-18H2,1-2H3.

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

4-[(3-chlorophenyl)methyl]-9-(4-ethylphenyl)-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 498.03 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chlorophenyl)methyl]-9-(4-ethylphenyl)-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 4835537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).