2-ethylsulfonyl-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline

C16H25NO4S — CID 110289342

IUPAC2-ethylsulfonyl-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline
SMILESCCS(=O)(=O)N1CCc2cc(OC)c(OC)cc2C1C(C)C
InChIInChI=1S/C16H25NO4S/c1-6-22(18,19)17-8-7-12-9-14(20-4)15(21-5)10-13(12)16(17)11(2)3/h9-11,16H,6-8H2,1-5H3
InChIKeyYQQUCZALNXYSAT-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.61
Rot. Bonds5

About 2-ethylsulfonyl-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline

2-ethylsulfonyl-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 110289342) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-ethylsulfonyl-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-ethylsulfonyl-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline
PubChem CID110289342
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name2-ethylsulfonyl-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline
SMILESCCS(=O)(=O)N1CCc2cc(OC)c(OC)cc2C1C(C)C
InChIInChI=1S/C16H25NO4S/c1-6-22(18,19)17-8-7-12-9-14(20-4)15(21-5)10-13(12)16(17)11(2)3/h9-11,16H,6-8H2,1-5H3
InChIKeyYQQUCZALNXYSAT-UHFFFAOYSA-N
XLogP2.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-dimethoxy-1-propan-2-yl-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 110289343
1-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylbutan-1-one
CID 46095774
2-butylsulfonyl-6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
CID 110357551
1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 45378229
1-(chloromethyl)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 10495902
3-amino-1-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 143572515
6,7-dimethoxy-N-(2-methoxyethyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110307986
(3R)-1-[(1S)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one
CID 92756844
N-[(1S)-1-[(1R)-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-methylpropyl]benzenesulfonamide
CID 99732109
methyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 7063225
(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluorophenyl)methanone
CID 110289323
6,7-dimethoxy-N-phenyl-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110289330

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-ethylsulfonyl-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline (CID 110289342) is 2-ethylsulfonyl-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-ethylsulfonyl-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-ethylsulfonyl-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline is CCS(=O)(=O)N1CCc2cc(OC)c(OC)cc2C1C(C)C.
What is the InChIKey of 2-ethylsulfonyl-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is YQQUCZALNXYSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-6-22(18,19)17-8-7-12-9-14(20-4)15(21-5)10-13(12)16(17)11(2)3/h9-11,16H,6-8H2,1-5H3.
What are the key properties of 2-ethylsulfonyl-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline?
2-ethylsulfonyl-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 327.45 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 110289342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).