1-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperazin-2-one

C17H25N3O4S — CID 59158876

IUPAC1-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperazin-2-one
SMILESCS(=O)(=O)N1CCc2cc(OCCCN3CCNCC3=O)ccc2C1
InChIInChI=1S/C17H25N3O4S/c1-25(22,23)20-8-5-14-11-16(4-3-15(14)13-20)24-10-2-7-19-9-6-18-12-17(19)21/h3-4,11,18H,2,5-10,12-13H2,1H3
InChIKeyAKFHKNHOMCCSSB-UHFFFAOYSA-N
MW367.47 g/mol
LogP0.20
Rot. Bonds6

About 1-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperazin-2-one

1-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperazin-2-one (PubChem CID 59158876) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperazin-2-one.

Molecular Properties

Compound Name1-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperazin-2-one
PubChem CID59158876
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name1-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperazin-2-one
SMILESCS(=O)(=O)N1CCc2cc(OCCCN3CCNCC3=O)ccc2C1
InChIInChI=1S/C17H25N3O4S/c1-25(22,23)20-8-5-14-11-16(4-3-15(14)13-20)24-10-2-7-19-9-6-18-12-17(19)21/h3-4,11,18H,2,5-10,12-13H2,1H3
InChIKeyAKFHKNHOMCCSSB-UHFFFAOYSA-N
XLogP0.20
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperazin-2-one?
The IUPAC name of 1-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperazin-2-one (CID 59158876) is 1-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperazin-2-one.
What is the SMILES notation for 1-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperazin-2-one?
The canonical SMILES for 1-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperazin-2-one is CS(=O)(=O)N1CCc2cc(OCCCN3CCNCC3=O)ccc2C1.
What is the InChIKey of 1-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperazin-2-one?
The InChIKey is AKFHKNHOMCCSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-25(22,23)20-8-5-14-11-16(4-3-15(14)13-20)24-10-2-7-19-9-6-18-12-17(19)21/h3-4,11,18H,2,5-10,12-13H2,1H3.
What are the key properties of 1-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperazin-2-one?
1-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperazin-2-one has a molecular weight of 367.47 g/mol, XLogP of 0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperazin-2-one is sourced from PubChem (CID 59158876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).