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

C35H38N6O3S — CID 42738160

About 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2-methoxybenzoyl)-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-(2-methoxybenzoyl)-3-methylpiperazin-1-yl]pentan-1-one (PubChem CID 42738160) has the molecular formula C35H38N6O3S and a molecular weight of 622.80 g/mol. Its IUPAC name is 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2-methoxybenzoyl)-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-(2-methoxybenzoyl)-3-methylpiperazin-1-yl]pentan-1-one
• PubChem CID: 42738160
• Molecular Formula: C35H38N6O3S
• Molecular Weight: 622.80 g/mol
• Exact Mass: 622.27
• IUPAC Name: 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2-methoxybenzoyl)-3-methylpiperazin-1-yl]pentan-1-one
• SMILES: COc1ccccc1C(=O)N1CCN(C(=O)CCCCSc2nnc3c4cc(C)ccc4n(Cc4ccccc4)c3n2)CC1C
• InChI: InChI=1S/C35H38N6O3S/c1-24-16-17-29-28(21-24)32-33(41(29)23-26-11-5-4-6-12-26)36-35(38-37-32)45-20-10-9-15-31(42)39-18-19-40(25(2)22-39)34(43)27-13-7-8-14-30(27)44-3/h4-8,11-14,16-17,21,25H,9-10,15,18-20,22-23H2,1-3H3
• InChIKey: SRBCHTQOIVGLPQ-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 93.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.80
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(2-methoxybenzoyl)-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-(2-methoxybenzoyl)-3-methylpiperazin-1-yl]pentan-1-one (CID 42738160) is 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2-methoxybenzoyl)-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-(2-methoxybenzoyl)-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-(2-methoxybenzoyl)-3-methylpiperazin-1-yl]pentan-1-one is COc1ccccc1C(=O)N1CCN(C(=O)CCCCSc2nnc3c4cc(C)ccc4n(Cc4ccccc4)c3n2)CC1C.

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

The InChIKey is SRBCHTQOIVGLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O3S/c1-24-16-17-29-28(21-24)32-33(41(29)23-26-11-5-4-6-12-26)36-35(38-37-32)45-20-10-9-15-31(42)39-18-19-40(25(2)22-39)34(43)27-13-7-8-14-30(27)44-3/h4-8,11-14,16-17,21,25H,9-10,15,18-20,22-23H2,1-3H3.

What are the key properties of 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2-methoxybenzoyl)-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-(2-methoxybenzoyl)-3-methylpiperazin-1-yl]pentan-1-one has a molecular weight of 622.80 g/mol, XLogP of 5.98, 10 rotatable bonds, 0 hydrogen bond donors, and 8 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-(2-methoxybenzoyl)-3-methylpiperazin-1-yl]pentan-1-one is sourced from PubChem (CID 42738160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).