1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexan-1-one

C26H35N3OS — CID 25107515

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexan-1-one
SMILESCSc1ccccc1N1CCN(CCCCCC(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C26H35N3OS/c1-31-25-12-7-6-11-24(25)28-19-17-27(18-20-28)15-8-2-3-13-26(30)29-16-14-22-9-4-5-10-23(22)21-29/h4-7,9-12H,2-3,8,13-21H2,1H3
InChIKeyXAAGODSBJUUWCQ-UHFFFAOYSA-N
MW437.65 g/mol
LogP4.68
Rot. Bonds8

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexan-1-one (PubChem CID 25107515) has the molecular formula C26H35N3OS and a molecular weight of 437.65 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexan-1-one
PubChem CID25107515
Molecular FormulaC26H35N3OS
Molecular Weight437.65 g/mol
Exact Mass437.25
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexan-1-one
SMILESCSc1ccccc1N1CCN(CCCCCC(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C26H35N3OS/c1-31-25-12-7-6-11-24(25)28-19-17-27(18-20-28)15-8-2-3-13-26(30)29-16-14-22-9-4-5-10-23(22)21-29/h4-7,9-12H,2-3,8,13-21H2,1H3
InChIKeyXAAGODSBJUUWCQ-UHFFFAOYSA-N
XLogP4.68
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.65
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexan-1-one (CID 25107515) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexan-1-one is CSc1ccccc1N1CCN(CCCCCC(=O)N2CCc3ccccc3C2)CC1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexan-1-one?
The InChIKey is XAAGODSBJUUWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3OS/c1-31-25-12-7-6-11-24(25)28-19-17-27(18-20-28)15-8-2-3-13-26(30)29-16-14-22-9-4-5-10-23(22)21-29/h4-7,9-12H,2-3,8,13-21H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexan-1-one has a molecular weight of 437.65 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 25107515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).