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

C33H42N6O2S — CID 42658656

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

1-[4-[2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one (PubChem CID 42658656) has the molecular formula C33H42N6O2S and a molecular weight of 586.81 g/mol. Its IUPAC name is 1-[4-[2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one
• PubChem CID: 42658656
• Molecular Formula: C33H42N6O2S
• Molecular Weight: 586.81 g/mol
• Exact Mass: 586.31
• IUPAC Name: 1-[4-[2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one
• SMILES: CCCCCCCCC(=O)N1CCN(C(=O)CSc2nnc3c4cc(C)ccc4n(Cc4ccccc4)c3n2)CC1C
• InChI: InChI=1S/C33H42N6O2S/c1-4-5-6-7-8-12-15-29(40)38-19-18-37(21-25(38)3)30(41)23-42-33-34-32-31(35-36-33)27-20-24(2)16-17-28(27)39(32)22-26-13-10-9-11-14-26/h9-11,13-14,16-17,20,25H,4-8,12,15,18-19,21-23H2,1-3H3
• InChIKey: TWCYHMYTKOOWRN-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.81
LogP ≤ 5	6.24
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-[2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one?

The IUPAC name of 1-[4-[2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one (CID 42658656) is 1-[4-[2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one.

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

The canonical SMILES for 1-[4-[2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one is CCCCCCCCC(=O)N1CCN(C(=O)CSc2nnc3c4cc(C)ccc4n(Cc4ccccc4)c3n2)CC1C.

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

The InChIKey is TWCYHMYTKOOWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O2S/c1-4-5-6-7-8-12-15-29(40)38-19-18-37(21-25(38)3)30(41)23-42-33-34-32-31(35-36-33)27-20-24(2)16-17-28(27)39(32)22-26-13-10-9-11-14-26/h9-11,13-14,16-17,20,25H,4-8,12,15,18-19,21-23H2,1-3H3.

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

1-[4-[2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one has a molecular weight of 586.81 g/mol, XLogP of 6.24, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one is sourced from PubChem (CID 42658656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).