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

C46H49ClN8O7S — CID 87285918

About 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

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 (PubChem CID 87285918) has the molecular formula C46H49ClN8O7S and a molecular weight of 893.47 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 87285918
• Molecular Formula: C46H49ClN8O7S
• Molecular Weight: 893.47 g/mol
• Exact Mass: 892.31
• IUPAC Name: 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
• SMILES: CCc1cc(-c2noc(-c3cncc4c3CCC(C)(C)C4)n2)c(C)nc1CCC(=O)OC(=O)CCNS(=O)(=O)c1ccc(-c2noc(-c3cncc4c3CCC(C)(C)C4)n2)cc1Cl
• InChI: InChI=1S/C46H49ClN8O7S/c1-7-27-18-33(42-53-44(62-55-42)35-25-49-23-30-21-46(5,6)16-13-32(30)35)26(2)51-37(27)9-11-39(56)60-40(57)14-17-50-63(58,59)38-10-8-28(19-36(38)47)41-52-43(61-54-41)34-24-48-22-29-20-45(3,4)15-12-31(29)34/h8,10,18-19,22-25,50H,7,9,11-17,20-21H2,1-6H3
• InChIKey: FVPWETRZBOYDMM-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 206.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.47
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCc1cc(-c2noc(-c3cncc4c3CCC(C)(C)C4)n2)c(C)nc1CCC(=O)OC(=O)CCNS(=O)(=O)c1ccc(-c2noc(-c3cncc4c3CCC(C)(C)C4)n2)cc1Cl.

What is the InChIKey of 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?

The InChIKey is FVPWETRZBOYDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49ClN8O7S/c1-7-27-18-33(42-53-44(62-55-42)35-25-49-23-30-21-46(5,6)16-13-32(30)35)26(2)51-37(27)9-11-39(56)60-40(57)14-17-50-63(58,59)38-10-8-28(19-36(38)47)41-52-43(61-54-41)34-24-48-22-29-20-45(3,4)15-12-31(29)34/h8,10,18-19,22-25,50H,7,9,11-17,20-21H2,1-6H3.

What are the key properties of 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?

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 has a molecular weight of 893.47 g/mol, XLogP of 8.23, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 87285918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).