methyl 3-[[4-[5-(1-ethyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate

C25H30N4O5S — CID 66997610

IUPACmethyl 3-[[4-[5-(1-ethyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate
SMILESCCc1ncc(-c2nc(-c3ccc(S(=O)(=O)NCCC(=O)OC)cc3)no2)c2c1CC(C)(C)CC2
InChIInChI=1S/C25H30N4O5S/c1-5-21-19-14-25(2,3)12-10-18(19)20(15-26-21)24-28-23(29-34-24)16-6-8-17(9-7-16)35(31,32)27-13-11-22(30)33-4/h6-9,15,27H,5,10-14H2,1-4H3
InChIKeyJDOLFEPMMZOLSH-UHFFFAOYSA-N
MW498.61 g/mol
LogP3.72
Rot. Bonds8

About methyl 3-[[4-[5-(1-ethyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate

methyl 3-[[4-[5-(1-ethyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate (PubChem CID 66997610) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is methyl 3-[[4-[5-(1-ethyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[5-(1-ethyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate
PubChem CID66997610
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Namemethyl 3-[[4-[5-(1-ethyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate
SMILESCCc1ncc(-c2nc(-c3ccc(S(=O)(=O)NCCC(=O)OC)cc3)no2)c2c1CC(C)(C)CC2
InChIInChI=1S/C25H30N4O5S/c1-5-21-19-14-25(2,3)12-10-18(19)20(15-26-21)24-28-23(29-34-24)16-6-8-17(9-7-16)35(31,32)27-13-11-22(30)33-4/h6-9,15,27H,5,10-14H2,1-4H3
InChIKeyJDOLFEPMMZOLSH-UHFFFAOYSA-N
XLogP3.72
TPSA124.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[4-[5-(1-ethyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate with MolForge

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Related Compounds

3-[[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid
CID 46846926
3-[[2-chloro-4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoyl 3-[5-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-3-ethyl-6-methyl-2-pyridinyl]propanoate
CID 87285918
methyl 3-[[2-ethyl-4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate
CID 68577819
4-methoxy-N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide
CID 4897923
ethyl 3-[2-[4-[5-(6,6-dimethyl-5,7-dihydro-4H-1,2-benzoxazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethylamino]propanoate
CID 67419317
1-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]-5,5-dimethylhexan-3-one
CID 70867067
N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 30763967
4-[5-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 46239740
(3-ethyl-1,2,4-oxadiazol-5-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 55539361
2-[4-[(3-methoxy-3-oxopropyl)sulfamoyl]phenyl]acetic acid
CID 43665896
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 29494232
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 24686770

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[5-(1-ethyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate?
The IUPAC name of methyl 3-[[4-[5-(1-ethyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate (CID 66997610) is methyl 3-[[4-[5-(1-ethyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[[4-[5-(1-ethyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[[4-[5-(1-ethyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate is CCc1ncc(-c2nc(-c3ccc(S(=O)(=O)NCCC(=O)OC)cc3)no2)c2c1CC(C)(C)CC2.
What is the InChIKey of methyl 3-[[4-[5-(1-ethyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate?
The InChIKey is JDOLFEPMMZOLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-5-21-19-14-25(2,3)12-10-18(19)20(15-26-21)24-28-23(29-34-24)16-6-8-17(9-7-16)35(31,32)27-13-11-22(30)33-4/h6-9,15,27H,5,10-14H2,1-4H3.
What are the key properties of methyl 3-[[4-[5-(1-ethyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate?
methyl 3-[[4-[5-(1-ethyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate has a molecular weight of 498.61 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[5-(1-ethyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 66997610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).