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

C22H24N4O5S — CID 46846926

IUPAC3-[[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid
SMILESCC1(C)CCc2c(cncc2-c2nc(-c3ccc(S(=O)(=O)NCCC(=O)O)cc3)no2)C1
InChIInChI=1S/C22H24N4O5S/c1-22(2)9-7-17-15(11-22)12-23-13-18(17)21-25-20(26-31-21)14-3-5-16(6-4-14)32(29,30)24-10-8-19(27)28/h3-6,12-13,24H,7-11H2,1-2H3,(H,27,28)
InChIKeyXVPBVDOOAXGZND-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.07
Rot. Bonds7

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

3-[[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid (PubChem CID 46846926) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is 3-[[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid
PubChem CID46846926
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name3-[[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid
SMILESCC1(C)CCc2c(cncc2-c2nc(-c3ccc(S(=O)(=O)NCCC(=O)O)cc3)no2)C1
InChIInChI=1S/C22H24N4O5S/c1-22(2)9-7-17-15(11-22)12-23-13-18(17)21-25-20(26-31-21)14-3-5-16(6-4-14)32(29,30)24-10-8-19(27)28/h3-6,12-13,24H,7-11H2,1-2H3,(H,27,28)
InChIKeyXVPBVDOOAXGZND-UHFFFAOYSA-N
XLogP3.07
TPSA135.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 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) is 3-[[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid is CC1(C)CCc2c(cncc2-c2nc(-c3ccc(S(=O)(=O)NCCC(=O)O)cc3)no2)C1.
What is the InChIKey of 3-[[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid?
The InChIKey is XVPBVDOOAXGZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-22(2)9-7-17-15(11-22)12-23-13-18(17)21-25-20(26-31-21)14-3-5-16(6-4-14)32(29,30)24-10-8-19(27)28/h3-6,12-13,24H,7-11H2,1-2H3,(H,27,28).
What are the key properties of 3-[[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid?
3-[[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid has a molecular weight of 456.52 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 46846926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).