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

C29H26BrN3O3 — CID 4834549

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

9-(4-bromophenyl)-4-[(2-methoxyphenyl)methyl]-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 4834549) has the molecular formula C29H26BrN3O3 and a molecular weight of 544.45 g/mol. Its IUPAC name is 9-(4-bromophenyl)-4-[(2-methoxyphenyl)methyl]-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-(4-bromophenyl)-4-[(2-methoxyphenyl)methyl]-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: 4834549
• Molecular Formula: C29H26BrN3O3
• Molecular Weight: 544.45 g/mol
• Exact Mass: 543.12
• IUPAC Name: 9-(4-bromophenyl)-4-[(2-methoxyphenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• SMILES: COc1ccccc1CN1CC(=O)N2CC(c3ccc(Br)cc3)c3c([nH]c4ccccc34)C2(C)C1=O
• InChI: InChI=1S/C29H26BrN3O3/c1-29-27-26(21-8-4-5-9-23(21)31-27)22(18-11-13-20(30)14-12-18)16-33(29)25(34)17-32(28(29)35)15-19-7-3-6-10-24(19)36-2/h3-14,22,31H,15-17H2,1-2H3
• InChIKey: AYKFDTGPJJBTKH-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.45
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-(4-bromophenyl)-4-[(2-methoxyphenyl)methyl]-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-(4-bromophenyl)-4-[(2-methoxyphenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (CID 4834549) is 9-(4-bromophenyl)-4-[(2-methoxyphenyl)methyl]-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-(4-bromophenyl)-4-[(2-methoxyphenyl)methyl]-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-(4-bromophenyl)-4-[(2-methoxyphenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is COc1ccccc1CN1CC(=O)N2CC(c3ccc(Br)cc3)c3c([nH]c4ccccc34)C2(C)C1=O.

What is the InChIKey of 9-(4-bromophenyl)-4-[(2-methoxyphenyl)methyl]-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 AYKFDTGPJJBTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN3O3/c1-29-27-26(21-8-4-5-9-23(21)31-27)22(18-11-13-20(30)14-12-18)16-33(29)25(34)17-32(28(29)35)15-19-7-3-6-10-24(19)36-2/h3-14,22,31H,15-17H2,1-2H3.

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

9-(4-bromophenyl)-4-[(2-methoxyphenyl)methyl]-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 544.45 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-bromophenyl)-4-[(2-methoxyphenyl)methyl]-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 4834549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).