2-methoxy-1-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C17H25N3O4S — CID 70783625

IUPAC2-methoxy-1-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOCC(=O)N1CCc2cccc(S(=O)(=O)N3CCN(C)CC3)c2C1
InChIInChI=1S/C17H25N3O4S/c1-18-8-10-20(11-9-18)25(22,23)16-5-3-4-14-6-7-19(12-15(14)16)17(21)13-24-2/h3-5H,6-13H2,1-2H3
InChIKeyPFIUXGNCTKOICY-UHFFFAOYSA-N
MW367.47 g/mol
LogP0.15
Rot. Bonds4

About 2-methoxy-1-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-methoxy-1-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 70783625) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-methoxy-1-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID70783625
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name2-methoxy-1-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOCC(=O)N1CCc2cccc(S(=O)(=O)N3CCN(C)CC3)c2C1
InChIInChI=1S/C17H25N3O4S/c1-18-8-10-20(11-9-18)25(22,23)16-5-3-4-14-6-7-19(12-15(14)16)17(21)13-24-2/h3-5H,6-13H2,1-2H3
InChIKeyPFIUXGNCTKOICY-UHFFFAOYSA-N
XLogP0.15
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methoxy-1-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

2-methoxy-1-(8-morpholin-4-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 70762360
2-(4-chlorophenoxy)-1-[8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 11304122
methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 47104022
1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-methoxyethanone
CID 64592092
2-(benzhydrylideneamino)oxy-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 87837397
1-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone
CID 61109396
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone
CID 60968764
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-propoxyethanone
CID 107940216
5-(4-methylpiperazin-1-yl)sulfonyl-1,2,3,4-tetrahydroquinoline
CID 104773713
1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone
CID 108569952
2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557211

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-methoxy-1-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 70783625) is 2-methoxy-1-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COCC(=O)N1CCc2cccc(S(=O)(=O)N3CCN(C)CC3)c2C1.
What is the InChIKey of 2-methoxy-1-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is PFIUXGNCTKOICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-18-8-10-20(11-9-18)25(22,23)16-5-3-4-14-6-7-19(12-15(14)16)17(21)13-24-2/h3-5H,6-13H2,1-2H3.
What are the key properties of 2-methoxy-1-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-methoxy-1-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 367.47 g/mol, XLogP of 0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 70783625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).