(1R)-1-[7-(benzenesulfonyl)-3-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol

C25H27N7O4S — CID 67342325

About (1R)-1-[7-(benzenesulfonyl)-3-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol

(1R)-1-[7-(benzenesulfonyl)-3-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (PubChem CID 67342325) has the molecular formula C25H27N7O4S and a molecular weight of 521.60 g/mol. Its IUPAC name is (1R)-1-[7-(benzenesulfonyl)-3-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol.

Molecular Properties

• Compound Name: (1R)-1-[7-(benzenesulfonyl)-3-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
• PubChem CID: 67342325
• Molecular Formula: C25H27N7O4S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.18
• IUPAC Name: (1R)-1-[7-(benzenesulfonyl)-3-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
• SMILES: Cc1noc(CN2CCC(n3c([C@@H](C)O)nc4c(S(=O)(=O)c5ccccc5)nc5[nH]ccc5c43)CC2)n1
• InChI: InChI=1S/C25H27N7O4S/c1-15(33)24-28-21-22(32(24)17-9-12-31(13-10-17)14-20-27-16(2)30-36-20)19-8-11-26-23(19)29-25(21)37(34,35)18-6-4-3-5-7-18/h3-8,11,15,17,33H,9-10,12-14H2,1-2H3,(H,26,29)/t15-/m1/s1
• InChIKey: ZNJQYAXOWJKSAT-OAHLLOKOSA-N
• XLogP: 3.33
• TPSA: 143.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[7-(benzenesulfonyl)-3-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?

The IUPAC name of (1R)-1-[7-(benzenesulfonyl)-3-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (CID 67342325) is (1R)-1-[7-(benzenesulfonyl)-3-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol.

What is the SMILES notation for (1R)-1-[7-(benzenesulfonyl)-3-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?

The canonical SMILES for (1R)-1-[7-(benzenesulfonyl)-3-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is Cc1noc(CN2CCC(n3c([C@@H](C)O)nc4c(S(=O)(=O)c5ccccc5)nc5[nH]ccc5c43)CC2)n1.

What is the InChIKey of (1R)-1-[7-(benzenesulfonyl)-3-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?

The InChIKey is ZNJQYAXOWJKSAT-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H27N7O4S/c1-15(33)24-28-21-22(32(24)17-9-12-31(13-10-17)14-20-27-16(2)30-36-20)19-8-11-26-23(19)29-25(21)37(34,35)18-6-4-3-5-7-18/h3-8,11,15,17,33H,9-10,12-14H2,1-2H3,(H,26,29)/t15-/m1/s1.

What are the key properties of (1R)-1-[7-(benzenesulfonyl)-3-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?

(1R)-1-[7-(benzenesulfonyl)-3-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol has a molecular weight of 521.60 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[7-(benzenesulfonyl)-3-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is sourced from PubChem (CID 67342325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).