1-[4-[4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]octan-1-one

C34H44N6O2S — CID 42738171

About 1-[4-[4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]octan-1-one

1-[4-[4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]octan-1-one (PubChem CID 42738171) has the molecular formula C34H44N6O2S and a molecular weight of 600.83 g/mol. Its IUPAC name is 1-[4-[4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]octan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]octan-1-one
• PubChem CID: 42738171
• Molecular Formula: C34H44N6O2S
• Molecular Weight: 600.83 g/mol
• Exact Mass: 600.32
• IUPAC Name: 1-[4-[4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]octan-1-one
• SMILES: CCCCCCCC(=O)N1CCN(C(=O)CCCSc2nnc3c4cc(C)ccc4n(Cc4ccccc4)c3n2)CC1C
• InChI: InChI=1S/C34H44N6O2S/c1-4-5-6-7-11-15-31(42)39-20-19-38(23-26(39)3)30(41)16-12-21-43-34-35-33-32(36-37-34)28-22-25(2)17-18-29(28)40(33)24-27-13-9-8-10-14-27/h8-10,13-14,17-18,22,26H,4-7,11-12,15-16,19-21,23-24H2,1-3H3
• InChIKey: JHIMMEITASPDDJ-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.83
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]octan-1-one?

The IUPAC name of 1-[4-[4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]octan-1-one (CID 42738171) is 1-[4-[4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]octan-1-one.

What is the SMILES notation for 1-[4-[4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]octan-1-one?

The canonical SMILES for 1-[4-[4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]octan-1-one is CCCCCCCC(=O)N1CCN(C(=O)CCCSc2nnc3c4cc(C)ccc4n(Cc4ccccc4)c3n2)CC1C.

What is the InChIKey of 1-[4-[4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]octan-1-one?

The InChIKey is JHIMMEITASPDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O2S/c1-4-5-6-7-11-15-31(42)39-20-19-38(23-26(39)3)30(41)16-12-21-43-34-35-33-32(36-37-34)28-22-25(2)17-18-29(28)40(33)24-27-13-9-8-10-14-27/h8-10,13-14,17-18,22,26H,4-7,11-12,15-16,19-21,23-24H2,1-3H3.

What are the key properties of 1-[4-[4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]octan-1-one?

1-[4-[4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]octan-1-one has a molecular weight of 600.83 g/mol, XLogP of 6.63, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]octan-1-one is sourced from PubChem (CID 42738171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).