(6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone

C22H27NO6S — CID 58677888

IUPAC(6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
SMILESCOc1cc2c(c(OC)c1)CN(C(=O)c1cc(S(C)(=O)=O)ccc1OC(C)C)CC2
InChIInChI=1S/C22H27NO6S/c1-14(2)29-20-7-6-17(30(5,25)26)12-18(20)22(24)23-9-8-15-10-16(27-3)11-21(28-4)19(15)13-23/h6-7,10-12,14H,8-9,13H2,1-5H3
InChIKeyQFHXWPUZTFVFFH-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.09
Rot. Bonds6

About (6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone

(6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone (PubChem CID 58677888) has the molecular formula C22H27NO6S and a molecular weight of 433.53 g/mol. Its IUPAC name is (6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name(6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
PubChem CID58677888
Molecular FormulaC22H27NO6S
Molecular Weight433.53 g/mol
Exact Mass433.16
IUPAC Name(6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
SMILESCOc1cc2c(c(OC)c1)CN(C(=O)c1cc(S(C)(=O)=O)ccc1OC(C)C)CC2
InChIInChI=1S/C22H27NO6S/c1-14(2)29-20-7-6-17(30(5,25)26)12-18(20)22(24)23-9-8-15-10-16(27-3)11-21(28-4)19(15)13-23/h6-7,10-12,14H,8-9,13H2,1-5H3
InChIKeyQFHXWPUZTFVFFH-UHFFFAOYSA-N
XLogP3.09
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 70951698
(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 89130164
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
CID 27515137
(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2S)-1-fluoropropan-2-yl]oxy-5-methylsulfonylphenyl]methanone
CID 70951696
(5-methylsulfonyl-2-propan-2-yloxyphenyl)-(5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 143266196
1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)-2,3-dihydroindole-4-carboxylic acid
CID 68822159
(6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 71040399
(4-benzylpiperidin-1-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 59030460
ethyl 4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxybenzoate
CID 58673065
[2-(2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 118479433
1-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 11282648
methyl 5-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]pyrazine-2-carboxylate
CID 141255612

Frequently Asked Questions

What is the IUPAC name of (6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
The IUPAC name of (6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone (CID 58677888) is (6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for (6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
The canonical SMILES for (6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone is COc1cc2c(c(OC)c1)CN(C(=O)c1cc(S(C)(=O)=O)ccc1OC(C)C)CC2.
What is the InChIKey of (6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
The InChIKey is QFHXWPUZTFVFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6S/c1-14(2)29-20-7-6-17(30(5,25)26)12-18(20)22(24)23-9-8-15-10-16(27-3)11-21(28-4)19(15)13-23/h6-7,10-12,14H,8-9,13H2,1-5H3.
What are the key properties of (6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
(6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone has a molecular weight of 433.53 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 58677888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).