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

C17H27NO4S — CID 110289343

IUPAC6,7-dimethoxy-1-propan-2-yl-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCCCS(=O)(=O)N1CCc2cc(OC)c(OC)cc2C1C(C)C
InChIInChI=1S/C17H27NO4S/c1-6-9-23(19,20)18-8-7-13-10-15(21-4)16(22-5)11-14(13)17(18)12(2)3/h10-12,17H,6-9H2,1-5H3
InChIKeyLMBFRVXSMUPGGH-UHFFFAOYSA-N
MW341.47 g/mol
LogP3.00
Rot. Bonds6

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

6,7-dimethoxy-1-propan-2-yl-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 110289343) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is 6,7-dimethoxy-1-propan-2-yl-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-1-propan-2-yl-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID110289343
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Name6,7-dimethoxy-1-propan-2-yl-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCCCS(=O)(=O)N1CCc2cc(OC)c(OC)cc2C1C(C)C
InChIInChI=1S/C17H27NO4S/c1-6-9-23(19,20)18-8-7-13-10-15(21-4)16(22-5)11-14(13)17(18)12(2)3/h10-12,17H,6-9H2,1-5H3
InChIKeyLMBFRVXSMUPGGH-UHFFFAOYSA-N
XLogP3.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethylsulfonyl-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 110289342
2-butylsulfonyl-6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
CID 110357551
1-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylbutan-1-one
CID 46095774
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
N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)propane-1-sulfonamide
CID 110399728
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
1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropyl]-3-propylurea
CID 24717857
1-(4-aminophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 44574250

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-propan-2-yl-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-1-propan-2-yl-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline (CID 110289343) is 6,7-dimethoxy-1-propan-2-yl-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-1-propan-2-yl-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-1-propan-2-yl-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline is CCCS(=O)(=O)N1CCc2cc(OC)c(OC)cc2C1C(C)C.
What is the InChIKey of 6,7-dimethoxy-1-propan-2-yl-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is LMBFRVXSMUPGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4S/c1-6-9-23(19,20)18-8-7-13-10-15(21-4)16(22-5)11-14(13)17(18)12(2)3/h10-12,17H,6-9H2,1-5H3.
What are the key properties of 6,7-dimethoxy-1-propan-2-yl-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline?
6,7-dimethoxy-1-propan-2-yl-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 341.47 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-propan-2-yl-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 110289343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).