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

C30H28ClN3O3 — CID 4835173

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

4-[2-(4-chlorophenyl)ethyl]-9-(2-methoxyphenyl)-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 4835173) has the molecular formula C30H28ClN3O3 and a molecular weight of 514.03 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)ethyl]-9-(2-methoxyphenyl)-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-[2-(4-chlorophenyl)ethyl]-9-(2-methoxyphenyl)-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: 4835173
• Molecular Formula: C30H28ClN3O3
• Molecular Weight: 514.03 g/mol
• Exact Mass: 513.18
• IUPAC Name: 4-[2-(4-chlorophenyl)ethyl]-9-(2-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• SMILES: COc1ccccc1C1CN2C(=O)CN(CCc3ccc(Cl)cc3)C(=O)C2(C)c2[nH]c3ccccc3c21
• InChI: InChI=1S/C30H28ClN3O3/c1-30-28-27(22-8-3-5-9-24(22)32-28)23(21-7-4-6-10-25(21)37-2)17-34(30)26(35)18-33(29(30)36)16-15-19-11-13-20(31)14-12-19/h3-14,23,32H,15-18H2,1-2H3
• InChIKey: RAHMBKLIVRSOOK-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.03
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)ethyl]-9-(2-methoxyphenyl)-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-[2-(4-chlorophenyl)ethyl]-9-(2-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (CID 4835173) is 4-[2-(4-chlorophenyl)ethyl]-9-(2-methoxyphenyl)-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-[2-(4-chlorophenyl)ethyl]-9-(2-methoxyphenyl)-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-[2-(4-chlorophenyl)ethyl]-9-(2-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is COc1ccccc1C1CN2C(=O)CN(CCc3ccc(Cl)cc3)C(=O)C2(C)c2[nH]c3ccccc3c21.

What is the InChIKey of 4-[2-(4-chlorophenyl)ethyl]-9-(2-methoxyphenyl)-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 RAHMBKLIVRSOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O3/c1-30-28-27(22-8-3-5-9-24(22)32-28)23(21-7-4-6-10-25(21)37-2)17-34(30)26(35)18-33(29(30)36)16-15-19-11-13-20(31)14-12-19/h3-14,23,32H,15-18H2,1-2H3.

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

4-[2-(4-chlorophenyl)ethyl]-9-(2-methoxyphenyl)-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 514.03 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-chlorophenyl)ethyl]-9-(2-methoxyphenyl)-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 4835173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).