2-butylsulfonyl-6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline

C19H31NO4S — CID 110357551

IUPAC2-butylsulfonyl-6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
SMILESCCCCS(=O)(=O)N1CCc2cc(OC)c(OC)cc2C1CC(C)C
InChIInChI=1S/C19H31NO4S/c1-6-7-10-25(21,22)20-9-8-15-12-18(23-4)19(24-5)13-16(15)17(20)11-14(2)3/h12-14,17H,6-11H2,1-5H3
InChIKeyHQKQAAYQZJXTPU-UHFFFAOYSA-N
MW369.53 g/mol
LogP3.78
Rot. Bonds8

About 2-butylsulfonyl-6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline

2-butylsulfonyl-6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 110357551) has the molecular formula C19H31NO4S and a molecular weight of 369.53 g/mol. Its IUPAC name is 2-butylsulfonyl-6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-butylsulfonyl-6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
PubChem CID110357551
Molecular FormulaC19H31NO4S
Molecular Weight369.53 g/mol
Exact Mass369.20
IUPAC Name2-butylsulfonyl-6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
SMILESCCCCS(=O)(=O)N1CCc2cc(OC)c(OC)cc2C1CC(C)C
InChIInChI=1S/C19H31NO4S/c1-6-7-10-25(21,22)20-9-8-15-12-18(23-4)19(24-5)13-16(15)17(20)11-14(2)3/h12-14,17H,6-11H2,1-5H3
InChIKeyHQKQAAYQZJXTPU-UHFFFAOYSA-N
XLogP3.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.78
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-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 45378229
2-ethylsulfonyl-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 110289342
1-(chloromethyl)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 10495902
2-butylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110289255
(1S)-6-methoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-ol
CID 6992052
methyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 7063225
[6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone
CID 110357541
2-[6,7-dimethoxy-2-(4-methylpentyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanol
CID 90750982
2-[(1R)-6,7-dimethoxy-2-(4-methylpentyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanol
CID 143088522
ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122202729
2-(benzenesulfonyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 20787863

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfonyl-6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-butylsulfonyl-6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline (CID 110357551) is 2-butylsulfonyl-6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-butylsulfonyl-6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-butylsulfonyl-6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline is CCCCS(=O)(=O)N1CCc2cc(OC)c(OC)cc2C1CC(C)C.
What is the InChIKey of 2-butylsulfonyl-6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is HQKQAAYQZJXTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4S/c1-6-7-10-25(21,22)20-9-8-15-12-18(23-4)19(24-5)13-16(15)17(20)11-14(2)3/h12-14,17H,6-11H2,1-5H3.
What are the key properties of 2-butylsulfonyl-6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline?
2-butylsulfonyl-6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 369.53 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfonyl-6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 110357551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).