tert-butyl 2-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]acetate;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C56H64N8O8S3 — CID 158494834

About tert-butyl 2-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]acetate;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

tert-butyl 2-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]acetate;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 158494834) has the molecular formula C56H64N8O8S3 and a molecular weight of 1073.38 g/mol. Its IUPAC name is tert-butyl 2-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]acetate;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]acetate;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• PubChem CID: 158494834
• Molecular Formula: C56H64N8O8S3
• Molecular Weight: 1073.38 g/mol
• Exact Mass: 1072.40
• IUPAC Name: tert-butyl 2-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]acetate;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc(C45CCC(CC(=O)OC(C)(C)C)(CC4)CC5)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc(C45CCC(CS(=O)(=O)C6CC6)(CC4)CC5)n23)cc1
• InChI: InChI=1S/C29H34N4O4S.C27H30N4O4S2/c1-20-5-7-22(8-6-20)38(35,36)32-16-9-23-25(32)30-18-21-19-31-26(33(21)23)29-13-10-28(11-14-29,12-15-29)17-24(34)37-27(2,3)4;1-19-2-4-22(5-3-19)37(34,35)30-15-8-23-24(30)28-16-20-17-29-25(31(20)23)27-12-9-26(10-13-27,11-14-27)18-36(32,33)21-6-7-21/h5-9,16,18-19H,10-15,17H2,1-4H3;2-5,8,15-17,21H,6-7,9-14,18H2,1H3
• InChIKey: HJDMMICTOPSXIQ-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 198.96 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.38
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]acetate;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The IUPAC name of tert-butyl 2-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]acetate;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 158494834) is tert-butyl 2-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]acetate;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

What is the SMILES notation for tert-butyl 2-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]acetate;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The canonical SMILES for tert-butyl 2-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]acetate;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc(C45CCC(CC(=O)OC(C)(C)C)(CC4)CC5)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc(C45CCC(CS(=O)(=O)C6CC6)(CC4)CC5)n23)cc1.

What is the InChIKey of tert-butyl 2-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]acetate;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The InChIKey is HJDMMICTOPSXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4S.C27H30N4O4S2/c1-20-5-7-22(8-6-20)38(35,36)32-16-9-23-25(32)30-18-21-19-31-26(33(21)23)29-13-10-28(11-14-29,12-15-29)17-24(34)37-27(2,3)4;1-19-2-4-22(5-3-19)37(34,35)30-15-8-23-24(30)28-16-20-17-29-25(31(20)23)27-12-9-26(10-13-27,11-14-27)18-36(32,33)21-6-7-21/h5-9,16,18-19H,10-15,17H2,1-4H3;2-5,8,15-17,21H,6-7,9-14,18H2,1H3.

What are the key properties of tert-butyl 2-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]acetate;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

tert-butyl 2-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]acetate;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 1073.38 g/mol, XLogP of 9.95, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]acetate;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 158494834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).