4-bromo-13-[3-(2-hydroxyethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

C25H27BrN4O4 — CID 68943478

About 4-bromo-13-[3-(2-hydroxyethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

4-bromo-13-[3-(2-hydroxyethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 68943478) has the molecular formula C25H27BrN4O4 and a molecular weight of 527.42 g/mol. Its IUPAC name is 4-bromo-13-[3-(2-hydroxyethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.

Molecular Properties

• Compound Name: 4-bromo-13-[3-(2-hydroxyethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
• PubChem CID: 68943478
• Molecular Formula: C25H27BrN4O4
• Molecular Weight: 527.42 g/mol
• Exact Mass: 526.12
• IUPAC Name: 4-bromo-13-[3-(2-hydroxyethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
• SMILES: CC12Cc3c([nH]c4ccc(Br)cc34)C(c3cccc(O)c3)N1C(=O)N(CCCNCCO)C2=O
• InChI: InChI=1S/C25H27BrN4O4/c1-25-14-19-18-13-16(26)6-7-20(18)28-21(19)22(15-4-2-5-17(32)12-15)30(25)24(34)29(23(25)33)10-3-8-27-9-11-31/h2,4-7,12-13,22,27-28,31-32H,3,8-11,14H2,1H3
• InChIKey: ZDUJSFVWBZPGFU-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 108.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.42
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-13-[3-(2-hydroxyethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?

The IUPAC name of 4-bromo-13-[3-(2-hydroxyethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 68943478) is 4-bromo-13-[3-(2-hydroxyethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.

What is the SMILES notation for 4-bromo-13-[3-(2-hydroxyethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?

The canonical SMILES for 4-bromo-13-[3-(2-hydroxyethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is CC12Cc3c([nH]c4ccc(Br)cc34)C(c3cccc(O)c3)N1C(=O)N(CCCNCCO)C2=O.

What is the InChIKey of 4-bromo-13-[3-(2-hydroxyethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?

The InChIKey is ZDUJSFVWBZPGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O4/c1-25-14-19-18-13-16(26)6-7-20(18)28-21(19)22(15-4-2-5-17(32)12-15)30(25)24(34)29(23(25)33)10-3-8-27-9-11-31/h2,4-7,12-13,22,27-28,31-32H,3,8-11,14H2,1H3.

What are the key properties of 4-bromo-13-[3-(2-hydroxyethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?

4-bromo-13-[3-(2-hydroxyethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione has a molecular weight of 527.42 g/mol, XLogP of 3.28, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-13-[3-(2-hydroxyethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is sourced from PubChem (CID 68943478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).