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

C34H36N6O3S — CID 42738192

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

4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]butan-1-one (PubChem CID 42738192) has the molecular formula C34H36N6O3S and a molecular weight of 608.77 g/mol. Its IUPAC name is 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]butan-1-one
• PubChem CID: 42738192
• Molecular Formula: C34H36N6O3S
• Molecular Weight: 608.77 g/mol
• Exact Mass: 608.26
• IUPAC Name: 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]butan-1-one
• SMILES: COc1cccc(C(=O)N2CCN(C(=O)CCCSc3nnc4c5cc(C)ccc5n(Cc5ccccc5)c4n3)CC2C)c1
• InChI: InChI=1S/C34H36N6O3S/c1-23-14-15-29-28(19-23)31-32(40(29)22-25-9-5-4-6-10-25)35-34(37-36-31)44-18-8-13-30(41)38-16-17-39(24(2)21-38)33(42)26-11-7-12-27(20-26)43-3/h4-7,9-12,14-15,19-20,24H,8,13,16-18,21-22H2,1-3H3
• InChIKey: YLCPSIUYJKADDD-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 93.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.77
LogP ≤ 5	5.59
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 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]butan-1-one?

The IUPAC name of 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]butan-1-one (CID 42738192) is 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]butan-1-one.

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

The canonical SMILES for 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]butan-1-one is COc1cccc(C(=O)N2CCN(C(=O)CCCSc3nnc4c5cc(C)ccc5n(Cc5ccccc5)c4n3)CC2C)c1.

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

The InChIKey is YLCPSIUYJKADDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O3S/c1-23-14-15-29-28(19-23)31-32(40(29)22-25-9-5-4-6-10-25)35-34(37-36-31)44-18-8-13-30(41)38-16-17-39(24(2)21-38)33(42)26-11-7-12-27(20-26)43-3/h4-7,9-12,14-15,19-20,24H,8,13,16-18,21-22H2,1-3H3.

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

4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]butan-1-one has a molecular weight of 608.77 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 42738192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).