4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-thiazinane 1,1-dioxide

C24H32N2O4S — CID 11590382

IUPAC4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-thiazinane 1,1-dioxide
SMILESCOc1ccc(C2CN(C)Cc3cc(OCCCN4CCS(=O)(=O)CC4)ccc32)cc1
InChIInChI=1S/C24H32N2O4S/c1-25-17-20-16-22(30-13-3-10-26-11-14-31(27,28)15-12-26)8-9-23(20)24(18-25)19-4-6-21(29-2)7-5-19/h4-9,16,24H,3,10-15,17-18H2,1-2H3
InChIKeyJXLGDCHDFPYUFA-UHFFFAOYSA-N
MW444.60 g/mol
LogP2.77
Rot. Bonds7

About 4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-thiazinane 1,1-dioxide

4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 11590382) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is 4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-thiazinane 1,1-dioxide
PubChem CID11590382
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-thiazinane 1,1-dioxide
SMILESCOc1ccc(C2CN(C)Cc3cc(OCCCN4CCS(=O)(=O)CC4)ccc32)cc1
InChIInChI=1S/C24H32N2O4S/c1-25-17-20-16-22(30-13-3-10-26-11-14-31(27,28)15-12-26)8-9-23(20)24(18-25)19-4-6-21(29-2)7-5-19/h4-9,16,24H,3,10-15,17-18H2,1-2H3
InChIKeyJXLGDCHDFPYUFA-UHFFFAOYSA-N
XLogP2.77
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-thiazinane 1,1-dioxide (CID 11590382) is 4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-thiazinane 1,1-dioxide is COc1ccc(C2CN(C)Cc3cc(OCCCN4CCS(=O)(=O)CC4)ccc32)cc1.
What is the InChIKey of 4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is JXLGDCHDFPYUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-25-17-20-16-22(30-13-3-10-26-11-14-31(27,28)15-12-26)8-9-23(20)24(18-25)19-4-6-21(29-2)7-5-19/h4-9,16,24H,3,10-15,17-18H2,1-2H3.
What are the key properties of 4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-thiazinane 1,1-dioxide?
4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 444.60 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 11590382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).