ethyl 6,7,8-trimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate

C22H27NO7S — CID 15425086

IUPACethyl 6,7,8-trimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCCOC(=O)C1c2c(cc(OC)c(OC)c2OC)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27NO7S/c1-6-30-22(24)19-18-15(13-17(27-3)20(28-4)21(18)29-5)11-12-23(19)31(25,26)16-9-7-14(2)8-10-16/h7-10,13,19H,6,11-12H2,1-5H3
InChIKeyFWOGQGZJTGHYCU-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.87
Rot. Bonds7

About ethyl 6,7,8-trimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate

ethyl 6,7,8-trimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 15425086) has the molecular formula C22H27NO7S and a molecular weight of 449.53 g/mol. Its IUPAC name is ethyl 6,7,8-trimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 6,7,8-trimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
PubChem CID15425086
Molecular FormulaC22H27NO7S
Molecular Weight449.53 g/mol
Exact Mass449.15
IUPAC Nameethyl 6,7,8-trimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCCOC(=O)C1c2c(cc(OC)c(OC)c2OC)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27NO7S/c1-6-30-22(24)19-18-15(13-17(27-3)20(28-4)21(18)29-5)11-12-23(19)31(25,26)16-9-7-14(2)8-10-16/h7-10,13,19H,6,11-12H2,1-5H3
InChIKeyFWOGQGZJTGHYCU-UHFFFAOYSA-N
XLogP2.87
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 6,7,8-trimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate with MolForge

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Related Compounds

ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
6,7-dimethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 101411510
2-[6,7-diethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46274581
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 122373730
2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine
CID 2844836
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 2304459
(4S,5R)-4-benzyl-7,8-dimethoxy-5-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
CID 122373374
ethyl 2-[2-(3-ethoxy-3-oxopropyl)-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-methylpropanoate
CID 13088708
4-methylbenzenesulfonate;8-O-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] octanedioate;chloride
CID 88739657
methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 29220387
3,4,5-trimethoxy-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 26073704

Frequently Asked Questions

What is the IUPAC name of ethyl 6,7,8-trimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The IUPAC name of ethyl 6,7,8-trimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 15425086) is ethyl 6,7,8-trimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 6,7,8-trimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 6,7,8-trimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate is CCOC(=O)C1c2c(cc(OC)c(OC)c2OC)CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 6,7,8-trimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The InChIKey is FWOGQGZJTGHYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO7S/c1-6-30-22(24)19-18-15(13-17(27-3)20(28-4)21(18)29-5)11-12-23(19)31(25,26)16-9-7-14(2)8-10-16/h7-10,13,19H,6,11-12H2,1-5H3.
What are the key properties of ethyl 6,7,8-trimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate?
ethyl 6,7,8-trimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7,8-trimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 15425086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).