methyl 5-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate

C28H37N3O8S — CID 46088601

IUPACmethyl 5-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCN(c2cc(S(=O)(=O)N3CCc4cc(OC)c(OC)cc4C3)ccc2OC)CC1
InChIInChI=1S/C28H37N3O8S/c1-36-24-9-8-22(18-23(24)29-12-14-30(15-13-29)27(32)6-5-7-28(33)39-4)40(34,35)31-11-10-20-16-25(37-2)26(38-3)17-21(20)19-31/h8-9,16-18H,5-7,10-15,19H2,1-4H3
InChIKeyQJJQVKVMXYXNON-UHFFFAOYSA-N
MW575.68 g/mol
LogP2.45
Rot. Bonds10

About methyl 5-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate

methyl 5-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate (PubChem CID 46088601) has the molecular formula C28H37N3O8S and a molecular weight of 575.68 g/mol. Its IUPAC name is methyl 5-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate
PubChem CID46088601
Molecular FormulaC28H37N3O8S
Molecular Weight575.68 g/mol
Exact Mass575.23
IUPAC Namemethyl 5-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCN(c2cc(S(=O)(=O)N3CCc4cc(OC)c(OC)cc4C3)ccc2OC)CC1
InChIInChI=1S/C28H37N3O8S/c1-36-24-9-8-22(18-23(24)29-12-14-30(15-13-29)27(32)6-5-7-28(33)39-4)40(34,35)31-11-10-20-16-25(37-2)26(38-3)17-21(20)19-31/h8-9,16-18H,5-7,10-15,19H2,1-4H3
InChIKeyQJJQVKVMXYXNON-UHFFFAOYSA-N
XLogP2.45
TPSA114.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.68
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 5-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate with MolForge

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Related Compounds

methyl 4-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate
CID 46088263
1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]undecan-1-one
CID 46088262
(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
cyclohexyl-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]methanone
CID 46088638
(2,4-difluorophenyl)-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]methanone
CID 46088519
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
[2-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-2-oxoethyl] acetate
CID 46088319
[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 46088688
2-[3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 46088792
2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 46088880
1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 75159813
ethyl 4-[4-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)piperazin-1-yl]-4-oxobutanoate
CID 46088258

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate (CID 46088601) is methyl 5-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate is COC(=O)CCCC(=O)N1CCN(c2cc(S(=O)(=O)N3CCc4cc(OC)c(OC)cc4C3)ccc2OC)CC1.
What is the InChIKey of methyl 5-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate?
The InChIKey is QJJQVKVMXYXNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O8S/c1-36-24-9-8-22(18-23(24)29-12-14-30(15-13-29)27(32)6-5-7-28(33)39-4)40(34,35)31-11-10-20-16-25(37-2)26(38-3)17-21(20)19-31/h8-9,16-18H,5-7,10-15,19H2,1-4H3.
What are the key properties of methyl 5-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate?
methyl 5-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate has a molecular weight of 575.68 g/mol, XLogP of 2.45, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 46088601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).