methyl 4-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate

C25H31N3O6S — CID 46088263

IUPACmethyl 4-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2OC)CC1
InChIInChI=1S/C25H31N3O6S/c1-33-23-8-7-21(35(31,32)28-12-11-19-5-3-4-6-20(19)18-28)17-22(23)26-13-15-27(16-14-26)24(29)9-10-25(30)34-2/h3-8,17H,9-16,18H2,1-2H3
InChIKeyHSIRFVKJRLBMLO-UHFFFAOYSA-N
MW501.61 g/mol
LogP2.04
Rot. Bonds7

About methyl 4-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate

methyl 4-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate (PubChem CID 46088263) has the molecular formula C25H31N3O6S and a molecular weight of 501.61 g/mol. Its IUPAC name is methyl 4-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate
PubChem CID46088263
Molecular FormulaC25H31N3O6S
Molecular Weight501.61 g/mol
Exact Mass501.19
IUPAC Namemethyl 4-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2OC)CC1
InChIInChI=1S/C25H31N3O6S/c1-33-23-8-7-21(35(31,32)28-12-11-19-5-3-4-6-20(19)18-28)17-22(23)26-13-15-27(16-14-26)24(29)9-10-25(30)34-2/h3-8,17H,9-16,18H2,1-2H3
InChIKeyHSIRFVKJRLBMLO-UHFFFAOYSA-N
XLogP2.04
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]undecan-1-one
CID 46088262
methyl 5-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate
CID 46088601
[2-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-2-oxoethyl] acetate
CID 46088319
1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 75159813
(2,5-difluorophenyl)-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone
CID 46088318
1-benzothiophen-2-yl-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone
CID 46088362
[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 46088367
3-(2-chlorophenyl)-1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]prop-2-en-1-one
CID 75159820
ethyl 4-[4-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)piperazin-1-yl]-4-oxobutanoate
CID 46088258
2-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline
CID 18354575
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxybenzoic acid
CID 737522
ethyl 4-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate
CID 46088283

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate (CID 46088263) is methyl 4-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCN(c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2OC)CC1.
What is the InChIKey of methyl 4-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate?
The InChIKey is HSIRFVKJRLBMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6S/c1-33-23-8-7-21(35(31,32)28-12-11-19-5-3-4-6-20(19)18-28)17-22(23)26-13-15-27(16-14-26)24(29)9-10-25(30)34-2/h3-8,17H,9-16,18H2,1-2H3.
What are the key properties of methyl 4-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate?
methyl 4-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate has a molecular weight of 501.61 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 46088263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).