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

C36H40N6O2S — CID 42738151

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

5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]pentan-1-one (PubChem CID 42738151) has the molecular formula C36H40N6O2S and a molecular weight of 620.82 g/mol. Its IUPAC name is 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]pentan-1-one
• PubChem CID: 42738151
• Molecular Formula: C36H40N6O2S
• Molecular Weight: 620.82 g/mol
• Exact Mass: 620.29
• IUPAC Name: 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]pentan-1-one
• SMILES: CCc1ccc(C(=O)N2CCN(C(=O)CCCCSc3nnc4c5cc(C)ccc5n(Cc5ccccc5)c4n3)CC2C)cc1
• InChI: InChI=1S/C36H40N6O2S/c1-4-27-14-16-29(17-15-27)35(44)41-20-19-40(23-26(41)3)32(43)12-8-9-21-45-36-37-34-33(38-39-36)30-22-25(2)13-18-31(30)42(34)24-28-10-6-5-7-11-28/h5-7,10-11,13-18,22,26H,4,8-9,12,19-21,23-24H2,1-3H3
• InChIKey: DGOYGBRVDFRCCK-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.82
LogP ≤ 5	6.53
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 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]pentan-1-one?

The IUPAC name of 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]pentan-1-one (CID 42738151) is 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]pentan-1-one.

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

The canonical SMILES for 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]pentan-1-one is CCc1ccc(C(=O)N2CCN(C(=O)CCCCSc3nnc4c5cc(C)ccc5n(Cc5ccccc5)c4n3)CC2C)cc1.

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

The InChIKey is DGOYGBRVDFRCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O2S/c1-4-27-14-16-29(17-15-27)35(44)41-20-19-40(23-26(41)3)32(43)12-8-9-21-45-36-37-34-33(38-39-36)30-22-25(2)13-18-31(30)42(34)24-28-10-6-5-7-11-28/h5-7,10-11,13-18,22,26H,4,8-9,12,19-21,23-24H2,1-3H3.

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

5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]pentan-1-one has a molecular weight of 620.82 g/mol, XLogP of 6.53, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]pentan-1-one is sourced from PubChem (CID 42738151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).