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

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

4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(3S)-4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]butan-1-one (PubChem CID 99682705) has the molecular formula C34H35ClN6O3S and a molecular weight of 643.21 g/mol. Its IUPAC name is 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(3S)-4-[2-(4-chlorophenoxy)acetyl]-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-[(3S)-4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]butan-1-one
PubChem CID	99682705
Molecular Formula	C34H35ClN6O3S
Molecular Weight	643.21 g/mol
Exact Mass	642.22
IUPAC Name	4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(3S)-4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]butan-1-one
SMILES	Cc1ccc2c(c1)c1nnc(SCCCC(=O)N3CCN(C(=O)COc4ccc(Cl)cc4)[C@@H](C)C3)nc1n2Cc1ccccc1
InChI	InChI=1S/C34H35ClN6O3S/c1-23-10-15-29-28(19-23)32-33(41(29)21-25-7-4-3-5-8-25)36-34(38-37-32)45-18-6-9-30(42)39-16-17-40(24(2)20-39)31(43)22-44-27-13-11-26(35)12-14-27/h3-5,7-8,10-15,19,24H,6,9,16-18,20-22H2,1-2H3/t24-/m0/s1
InChIKey	PSVCIXRRSUISFC-DEOSSOPVSA-N
XLogP	6.00
TPSA	93.45 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.21
LogP ≤ 5	6.00
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 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(3S)-4-[2-(4-chlorophenoxy)acetyl]-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-[(3S)-4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]butan-1-one (CID 99682705) is 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(3S)-4-[2-(4-chlorophenoxy)acetyl]-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-[(3S)-4-[2-(4-chlorophenoxy)acetyl]-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-[(3S)-4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]butan-1-one is Cc1ccc2c(c1)c1nnc(SCCCC(=O)N3CCN(C(=O)COc4ccc(Cl)cc4)[C@@H](C)C3)nc1n2Cc1ccccc1.

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

The InChIKey is PSVCIXRRSUISFC-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H35ClN6O3S/c1-23-10-15-29-28(19-23)32-33(41(29)21-25-7-4-3-5-8-25)36-34(38-37-32)45-18-6-9-30(42)39-16-17-40(24(2)20-39)31(43)22-44-27-13-11-26(35)12-14-27/h3-5,7-8,10-15,19,24H,6,9,16-18,20-22H2,1-2H3/t24-/m0/s1.

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

4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(3S)-4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]butan-1-one has a molecular weight of 643.21 g/mol, XLogP of 6.00, 10 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-[(3S)-4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 99682705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).