benzyl (3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxylate;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C48H48N10O6S2 — CID 159825395

About benzyl (3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxylate;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

benzyl (3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxylate;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 159825395) has the molecular formula C48H48N10O6S2 and a molecular weight of 925.11 g/mol. Its IUPAC name is benzyl (3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxylate;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

• Compound Name: benzyl (3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxylate;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• PubChem CID: 159825395
• Molecular Formula: C48H48N10O6S2
• Molecular Weight: 925.11 g/mol
• Exact Mass: 924.32
• IUPAC Name: benzyl (3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxylate;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc([C@H]4CN(C(=O)OCc5ccccc5)C[C@H]4C)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc([C@H]4CNC[C@H]4C)n23)cc1
• InChI: InChI=1S/C28H27N5O4S.C20H21N5O2S/c1-19-8-10-22(11-9-19)38(35,36)32-13-12-24-27(32)30-15-26-29-14-25(33(24)26)23-17-31(16-20(23)2)28(34)37-18-21-6-4-3-5-7-21;1-13-3-5-15(6-4-13)28(26,27)24-8-7-17-20(24)23-12-19-22-11-18(25(17)19)16-10-21-9-14(16)2/h3-15,20,23H,16-18H2,1-2H3;3-8,11-12,14,16,21H,9-10H2,1-2H3/t20-,23+;14-,16+/m11/s1
• InChIKey: NMTQSFPDULVORO-LOXXFYQBSA-N
• XLogP: 7.15
• TPSA: 180.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.11
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxylate;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The IUPAC name of benzyl (3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxylate;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 159825395) is benzyl (3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxylate;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

What is the SMILES notation for benzyl (3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxylate;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The canonical SMILES for benzyl (3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxylate;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc([C@H]4CN(C(=O)OCc5ccccc5)C[C@H]4C)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc([C@H]4CNC[C@H]4C)n23)cc1.

What is the InChIKey of benzyl (3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxylate;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The InChIKey is NMTQSFPDULVORO-LOXXFYQBSA-N. The full InChI is InChI=1S/C28H27N5O4S.C20H21N5O2S/c1-19-8-10-22(11-9-19)38(35,36)32-13-12-24-27(32)30-15-26-29-14-25(33(24)26)23-17-31(16-20(23)2)28(34)37-18-21-6-4-3-5-7-21;1-13-3-5-15(6-4-13)28(26,27)24-8-7-17-20(24)23-12-19-22-11-18(25(17)19)16-10-21-9-14(16)2/h3-15,20,23H,16-18H2,1-2H3;3-8,11-12,14,16,21H,9-10H2,1-2H3/t20-,23+;14-,16+/m11/s1.

What are the key properties of benzyl (3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxylate;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

benzyl (3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxylate;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 925.11 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxylate;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 159825395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).