benzyl (8R)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate

C30H33N3O5S — CID 122578006

About benzyl (8R)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate

benzyl (8R)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate (PubChem CID 122578006) has the molecular formula C30H33N3O5S and a molecular weight of 547.68 g/mol. Its IUPAC name is benzyl (8R)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate.

Molecular Properties

• Compound Name: benzyl (8R)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
• PubChem CID: 122578006
• Molecular Formula: C30H33N3O5S
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.21
• IUPAC Name: benzyl (8R)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
• SMILES: COc1ccc(S(=O)(=O)N2CCN(c3ccc4c(c3)[C@H]3CC4CCN3C(=O)OCc3ccccc3)CC2)cc1
• InChI: InChI=1S/C30H33N3O5S/c1-37-25-8-10-26(11-9-25)39(35,36)32-17-15-31(16-18-32)24-7-12-27-23-13-14-33(29(19-23)28(27)20-24)30(34)38-21-22-5-3-2-4-6-22/h2-12,20,23,29H,13-19,21H2,1H3/t23?,29-/m1/s1
• InChIKey: ODQQEKGQVHRWNR-GJQLDDCUSA-N
• XLogP: 4.78
• TPSA: 79.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (8R)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?

The IUPAC name of benzyl (8R)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate (CID 122578006) is benzyl (8R)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate.

What is the SMILES notation for benzyl (8R)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?

The canonical SMILES for benzyl (8R)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate is COc1ccc(S(=O)(=O)N2CCN(c3ccc4c(c3)[C@H]3CC4CCN3C(=O)OCc3ccccc3)CC2)cc1.

What is the InChIKey of benzyl (8R)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?

The InChIKey is ODQQEKGQVHRWNR-GJQLDDCUSA-N. The full InChI is InChI=1S/C30H33N3O5S/c1-37-25-8-10-26(11-9-25)39(35,36)32-17-15-31(16-18-32)24-7-12-27-23-13-14-33(29(19-23)28(27)20-24)30(34)38-21-22-5-3-2-4-6-22/h2-12,20,23,29H,13-19,21H2,1H3/t23?,29-/m1/s1.

What are the key properties of benzyl (8R)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?

benzyl (8R)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate has a molecular weight of 547.68 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (8R)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate is sourced from PubChem (CID 122578006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).