(7S,9aS)-7-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one

C25H30N4O6S — CID 157498259

About (7S,9aS)-7-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one

(7S,9aS)-7-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (PubChem CID 157498259) has the molecular formula C25H30N4O6S and a molecular weight of 514.60 g/mol. Its IUPAC name is (7S,9aS)-7-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.

Molecular Properties

• Compound Name: (7S,9aS)-7-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
• PubChem CID: 157498259
• Molecular Formula: C25H30N4O6S
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.19
• IUPAC Name: (7S,9aS)-7-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H]2CC[C@@H]3CCCC(=O)N3C2)nnc1-c1ccc(C)o1
• InChI: InChI=1S/C25H30N4O6S/c1-16-10-13-21(35-16)25-27-26-22(29(25)24-19(33-2)7-5-8-20(24)34-3)15-36(31,32)18-12-11-17-6-4-9-23(30)28(17)14-18/h5,7-8,10,13,17-18H,4,6,9,11-12,14-15H2,1-3H3/t17-,18-/m0/s1
• InChIKey: ZUDMPVXYXIYXAA-ROUUACIJSA-N
• XLogP: 3.31
• TPSA: 116.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (7S,9aS)-7-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?

The IUPAC name of (7S,9aS)-7-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (CID 157498259) is (7S,9aS)-7-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.

What is the SMILES notation for (7S,9aS)-7-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?

The canonical SMILES for (7S,9aS)-7-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H]2CC[C@@H]3CCCC(=O)N3C2)nnc1-c1ccc(C)o1.

What is the InChIKey of (7S,9aS)-7-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?

The InChIKey is ZUDMPVXYXIYXAA-ROUUACIJSA-N. The full InChI is InChI=1S/C25H30N4O6S/c1-16-10-13-21(35-16)25-27-26-22(29(25)24-19(33-2)7-5-8-20(24)34-3)15-36(31,32)18-12-11-17-6-4-9-23(30)28(17)14-18/h5,7-8,10,13,17-18H,4,6,9,11-12,14-15H2,1-3H3/t17-,18-/m0/s1.

What are the key properties of (7S,9aS)-7-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?

(7S,9aS)-7-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one has a molecular weight of 514.60 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9aS)-7-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is sourced from PubChem (CID 157498259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).