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

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

1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one (PubChem CID 42738798) has the molecular formula C36H40N6O3S and a molecular weight of 636.82 g/mol. Its IUPAC name is 1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one.

Molecular Properties

Compound Name	1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one
PubChem CID	42738798
Molecular Formula	C36H40N6O3S
Molecular Weight	636.82 g/mol
Exact Mass	636.29
IUPAC Name	1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one
SMILES	Cc1cccc(Cn2c3ccccc3c3nnc(SCCCCC(=O)N4CCN(C(=O)COCc5ccccc5)C(C)C4)nc32)c1
InChI	InChI=1S/C36H40N6O3S/c1-26-11-10-14-29(21-26)23-42-31-16-7-6-15-30(31)34-35(42)37-36(39-38-34)46-20-9-8-17-32(43)40-18-19-41(27(2)22-40)33(44)25-45-24-28-12-4-3-5-13-28/h3-7,10-16,21,27H,8-9,17-20,22-25H2,1-2H3
InChIKey	IASRCMDWRVPUMF-UHFFFAOYSA-N
XLogP	5.87
TPSA	93.45 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.82
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one?

The IUPAC name of 1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one (CID 42738798) is 1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one.

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

The canonical SMILES for 1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one is Cc1cccc(Cn2c3ccccc3c3nnc(SCCCCC(=O)N4CCN(C(=O)COCc5ccccc5)C(C)C4)nc32)c1.

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

The InChIKey is IASRCMDWRVPUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O3S/c1-26-11-10-14-29(21-26)23-42-31-16-7-6-15-30(31)34-35(42)37-36(39-38-34)46-20-9-8-17-32(43)40-18-19-41(27(2)22-40)33(44)25-45-24-28-12-4-3-5-13-28/h3-7,10-16,21,27H,8-9,17-20,22-25H2,1-2H3.

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

1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one has a molecular weight of 636.82 g/mol, XLogP of 5.87, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentan-1-one is sourced from PubChem (CID 42738798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).