1-[2-methyl-4-[4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanoyl]piperazin-1-yl]-2-phenylbutan-1-one

C36H40N6O2S — CID 42738805

About 1-[2-methyl-4-[4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanoyl]piperazin-1-yl]-2-phenylbutan-1-one

1-[2-methyl-4-[4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanoyl]piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 42738805) has the molecular formula C36H40N6O2S and a molecular weight of 620.82 g/mol. Its IUPAC name is 1-[2-methyl-4-[4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanoyl]piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

• Compound Name: 1-[2-methyl-4-[4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanoyl]piperazin-1-yl]-2-phenylbutan-1-one
• PubChem CID: 42738805
• Molecular Formula: C36H40N6O2S
• Molecular Weight: 620.82 g/mol
• Exact Mass: 620.29
• IUPAC Name: 1-[2-methyl-4-[4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanoyl]piperazin-1-yl]-2-phenylbutan-1-one
• SMILES: CCC(C(=O)N1CCN(C(=O)CCCSc2nnc3c4ccccc4n(Cc4ccccc4C)c3n2)CC1C)c1ccccc1
• InChI: InChI=1S/C36H40N6O2S/c1-4-29(27-14-6-5-7-15-27)35(44)41-21-20-40(23-26(41)3)32(43)19-12-22-45-36-37-34-33(38-39-36)30-17-10-11-18-31(30)42(34)24-28-16-9-8-13-25(28)2/h5-11,13-18,26,29H,4,12,19-24H2,1-3H3
• InChIKey: BGNBPNSEAZRDNP-UHFFFAOYSA-N
• XLogP: 6.46
• 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	6.46
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-[2-methyl-4-[4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanoyl]piperazin-1-yl]-2-phenylbutan-1-one?

The IUPAC name of 1-[2-methyl-4-[4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanoyl]piperazin-1-yl]-2-phenylbutan-1-one (CID 42738805) is 1-[2-methyl-4-[4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanoyl]piperazin-1-yl]-2-phenylbutan-1-one.

What is the SMILES notation for 1-[2-methyl-4-[4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanoyl]piperazin-1-yl]-2-phenylbutan-1-one?

The canonical SMILES for 1-[2-methyl-4-[4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanoyl]piperazin-1-yl]-2-phenylbutan-1-one is CCC(C(=O)N1CCN(C(=O)CCCSc2nnc3c4ccccc4n(Cc4ccccc4C)c3n2)CC1C)c1ccccc1.

What is the InChIKey of 1-[2-methyl-4-[4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanoyl]piperazin-1-yl]-2-phenylbutan-1-one?

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

What are the key properties of 1-[2-methyl-4-[4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanoyl]piperazin-1-yl]-2-phenylbutan-1-one?

1-[2-methyl-4-[4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanoyl]piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 620.82 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methyl-4-[4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanoyl]piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 42738805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).