[(3R,5R)-1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;(3R,5R)-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-ol

C58H54N10O12S2 — CID 161193272

About [(3R,5R)-1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;(3R,5R)-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-ol

[(3R,5R)-1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;(3R,5R)-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-ol (PubChem CID 161193272) has the molecular formula C58H54N10O12S2 and a molecular weight of 1147.26 g/mol. Its IUPAC name is [(3R,5R)-1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;(3R,5R)-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: [(3R,5R)-1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;(3R,5R)-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-ol
• PubChem CID: 161193272
• Molecular Formula: C58H54N10O12S2
• Molecular Weight: 1147.26 g/mol
• Exact Mass: 1146.34
• IUPAC Name: [(3R,5R)-1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;(3R,5R)-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-ol
• SMILES: CC(=O)O[C@@H]1C[C@H](c2nc(-c3ccc4c(c3)OCCO4)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc5c(c4)OCCO5)nc([C@H]4C[C@@H](O)CN4)n23)cc1
• InChI: InChI=1S/C31H29N5O7S.C27H25N5O5S/c1-18-4-7-23(8-5-18)44(39,40)35-11-10-24-30(35)32-16-26-29(21-6-9-27-28(14-21)42-13-12-41-27)33-31(36(24)26)25-15-22(43-20(3)38)17-34(25)19(2)37;1-16-2-5-19(6-3-16)38(34,35)31-9-8-21-27(31)29-15-22-25(17-4-7-23-24(12-17)37-11-10-36-23)30-26(32(21)22)20-13-18(33)14-28-20/h4-11,14,16,22,25H,12-13,15,17H2,1-3H3;2-9,12,15,18,20,28,33H,10-11,13-14H2,1H3/t22-,25-;18-,20-/m11/s1
• InChIKey: UTZUEXHYTPYHNK-VVQCVIBCSA-N
• XLogP: 6.96
• TPSA: 254.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.26
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;(3R,5R)-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-ol?

The IUPAC name of [(3R,5R)-1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;(3R,5R)-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-ol (CID 161193272) is [(3R,5R)-1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;(3R,5R)-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-ol.

What is the SMILES notation for [(3R,5R)-1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;(3R,5R)-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-ol?

The canonical SMILES for [(3R,5R)-1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;(3R,5R)-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-ol is CC(=O)O[C@@H]1C[C@H](c2nc(-c3ccc4c(c3)OCCO4)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc5c(c4)OCCO5)nc([C@H]4C[C@@H](O)CN4)n23)cc1.

What is the InChIKey of [(3R,5R)-1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;(3R,5R)-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-ol?

The InChIKey is UTZUEXHYTPYHNK-VVQCVIBCSA-N. The full InChI is InChI=1S/C31H29N5O7S.C27H25N5O5S/c1-18-4-7-23(8-5-18)44(39,40)35-11-10-24-30(35)32-16-26-29(21-6-9-27-28(14-21)42-13-12-41-27)33-31(36(24)26)25-15-22(43-20(3)38)17-34(25)19(2)37;1-16-2-5-19(6-3-16)38(34,35)31-9-8-21-27(31)29-15-22-25(17-4-7-23-24(12-17)37-11-10-36-23)30-26(32(21)22)20-13-18(33)14-28-20/h4-11,14,16,22,25H,12-13,15,17H2,1-3H3;2-9,12,15,18,20,28,33H,10-11,13-14H2,1H3/t22-,25-;18-,20-/m11/s1.

What are the key properties of [(3R,5R)-1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;(3R,5R)-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-ol?

[(3R,5R)-1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;(3R,5R)-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-ol has a molecular weight of 1147.26 g/mol, XLogP of 6.96, 9 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;(3R,5R)-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-ol is sourced from PubChem (CID 161193272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).