6-methoxy-2-[2-(2-methoxyethoxy)ethylsulfonyl]-1-methyl-3,4-dihydro-1H-isoquinoline

C16H25NO5S — CID 110633742

IUPAC6-methoxy-2-[2-(2-methoxyethoxy)ethylsulfonyl]-1-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOCCOCCS(=O)(=O)N1CCc2cc(OC)ccc2C1C
InChIInChI=1S/C16H25NO5S/c1-13-16-5-4-15(21-3)12-14(16)6-7-17(13)23(18,19)11-10-22-9-8-20-2/h4-5,12-13H,6-11H2,1-3H3
InChIKeySLPXURKPFXAMEA-UHFFFAOYSA-N
MW343.45 g/mol
LogP1.61
Rot. Bonds8

About 6-methoxy-2-[2-(2-methoxyethoxy)ethylsulfonyl]-1-methyl-3,4-dihydro-1H-isoquinoline

6-methoxy-2-[2-(2-methoxyethoxy)ethylsulfonyl]-1-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 110633742) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is 6-methoxy-2-[2-(2-methoxyethoxy)ethylsulfonyl]-1-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-methoxy-2-[2-(2-methoxyethoxy)ethylsulfonyl]-1-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID110633742
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Name6-methoxy-2-[2-(2-methoxyethoxy)ethylsulfonyl]-1-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOCCOCCS(=O)(=O)N1CCc2cc(OC)ccc2C1C
InChIInChI=1S/C16H25NO5S/c1-13-16-5-4-15(21-3)12-14(16)6-7-17(13)23(18,19)11-10-22-9-8-20-2/h4-5,12-13H,6-11H2,1-3H3
InChIKeySLPXURKPFXAMEA-UHFFFAOYSA-N
XLogP1.61
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-butylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110289255
2-benzylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110289267
1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 110314223
6-methoxy-N,N,1-trimethyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110314273
(3,5-dimethoxyphenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314237
3-methoxy-12-propylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 19836813
6-methoxy-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 174915257
6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3726602
N-butan-2-yl-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110633711
(8aS,12aR,13aS)-12-(2-chloroethylsulfonyl)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 67881539
(2S,3S)-1-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105158
(4-chlorophenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314261

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[2-(2-methoxyethoxy)ethylsulfonyl]-1-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-methoxy-2-[2-(2-methoxyethoxy)ethylsulfonyl]-1-methyl-3,4-dihydro-1H-isoquinoline (CID 110633742) is 6-methoxy-2-[2-(2-methoxyethoxy)ethylsulfonyl]-1-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-methoxy-2-[2-(2-methoxyethoxy)ethylsulfonyl]-1-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-methoxy-2-[2-(2-methoxyethoxy)ethylsulfonyl]-1-methyl-3,4-dihydro-1H-isoquinoline is COCCOCCS(=O)(=O)N1CCc2cc(OC)ccc2C1C.
What is the InChIKey of 6-methoxy-2-[2-(2-methoxyethoxy)ethylsulfonyl]-1-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is SLPXURKPFXAMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-13-16-5-4-15(21-3)12-14(16)6-7-17(13)23(18,19)11-10-22-9-8-20-2/h4-5,12-13H,6-11H2,1-3H3.
What are the key properties of 6-methoxy-2-[2-(2-methoxyethoxy)ethylsulfonyl]-1-methyl-3,4-dihydro-1H-isoquinoline?
6-methoxy-2-[2-(2-methoxyethoxy)ethylsulfonyl]-1-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 343.45 g/mol, XLogP of 1.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[2-(2-methoxyethoxy)ethylsulfonyl]-1-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 110633742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).