2-[3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C30H37N3O9S2 — CID 46088792

IUPAC2-[3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(c3cc(S(=O)(=O)N4CCc5cc(OC)c(OC)cc5C4)ccc3OC)CC2)c1
InChIInChI=1S/C30H37N3O9S2/c1-38-23-6-8-27(40-3)30(18-23)44(36,37)32-14-12-31(13-15-32)25-19-24(7-9-26(25)39-2)43(34,35)33-11-10-21-16-28(41-4)29(42-5)17-22(21)20-33/h6-9,16-19H,10-15,20H2,1-5H3
InChIKeyHSIZDDWYDJHURT-UHFFFAOYSA-N
MW647.77 g/mol
LogP2.99
Rot. Bonds10

About 2-[3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

2-[3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 46088792) has the molecular formula C30H37N3O9S2 and a molecular weight of 647.77 g/mol. Its IUPAC name is 2-[3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID46088792
Molecular FormulaC30H37N3O9S2
Molecular Weight647.77 g/mol
Exact Mass647.20
IUPAC Name2-[3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(c3cc(S(=O)(=O)N4CCc5cc(OC)c(OC)cc5C4)ccc3OC)CC2)c1
InChIInChI=1S/C30H37N3O9S2/c1-38-23-6-8-27(40-3)30(18-23)44(36,37)32-14-12-31(13-15-32)25-19-24(7-9-26(25)39-2)43(34,35)33-11-10-21-16-28(41-4)29(42-5)17-22(21)20-33/h6-9,16-19H,10-15,20H2,1-5H3
InChIKeyHSIZDDWYDJHURT-UHFFFAOYSA-N
XLogP2.99
TPSA124.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.77
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 46088880
1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2,2,3,3-tetrafluoropropan-1-one
CID 46088745
1-(5-chloro-2-methoxyphenyl)-4-(2,5-dimethoxyphenyl)sulfonylpiperazine
CID 3496187
cyclohexyl-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]methanone
CID 46088638
(2R)-1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2-methylbutan-1-one
CID 92771174
6-methoxy-2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 110726130
methyl 5-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate
CID 46088601
1-(2,4-dimethoxyphenyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 5000474
(2,4-difluorophenyl)-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]methanone
CID 46088519
4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]sulfonylaniline
CID 2052121
1-(benzenesulfonyl)-4-(2,5-dimethoxyphenyl)piperazine
CID 113077853
2-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline
CID 18354575

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 46088792) is 2-[3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1ccc(OC)c(S(=O)(=O)N2CCN(c3cc(S(=O)(=O)N4CCc5cc(OC)c(OC)cc5C4)ccc3OC)CC2)c1.
What is the InChIKey of 2-[3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is HSIZDDWYDJHURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O9S2/c1-38-23-6-8-27(40-3)30(18-23)44(36,37)32-14-12-31(13-15-32)25-19-24(7-9-26(25)39-2)43(34,35)33-11-10-21-16-28(41-4)29(42-5)17-22(21)20-33/h6-9,16-19H,10-15,20H2,1-5H3.
What are the key properties of 2-[3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-[3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 647.77 g/mol, XLogP of 2.99, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 46088792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).