(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;(2R,4R)-2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidine-1-carboxamide

C48H45N11O9S — CID 157158382

About (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;(2R,4R)-2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidine-1-carboxamide

(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;(2R,4R)-2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidine-1-carboxamide (PubChem CID 157158382) has the molecular formula C48H45N11O9S and a molecular weight of 952.02 g/mol. Its IUPAC name is (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;(2R,4R)-2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (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;(2R,4R)-2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidine-1-carboxamide
• PubChem CID: 157158382
• Molecular Formula: C48H45N11O9S
• Molecular Weight: 952.02 g/mol
• Exact Mass: 951.31
• IUPAC Name: (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;(2R,4R)-2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidine-1-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc5c(c4)OCCO5)nc([C@H]4C[C@@H](O)CN4)n23)cc1.NC(=O)N1C[C@H](O)C[C@@H]1c1nc(-c2ccc3c(c2)OCCO3)c2cnc3[nH]ccc3n12
• InChI: InChI=1S/C27H25N5O5S.C21H20N6O4/c1-16-2-5-19(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;22-21(29)26-10-12(28)8-14(26)20-25-18(11-1-2-16-17(7-11)31-6-5-30-16)15-9-24-19-13(27(15)20)3-4-23-19/h2-9,12,15,18,20,28,33H,10-11,13-14H2,1H3;1-4,7,9,12,14,23,28H,5-6,8,10H2,(H2,22,29)/t18-,20-;12-,14-/m11/s1
• InChIKey: AMBRNJOKXWJPIO-TYSQDJEESA-N
• XLogP: 4.90
• TPSA: 250.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.02
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of (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;(2R,4R)-2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidine-1-carboxamide (CID 157158382) is (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;(2R,4R)-2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidine-1-carboxamide.

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

The canonical SMILES for (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;(2R,4R)-2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidine-1-carboxamide is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc5c(c4)OCCO5)nc([C@H]4C[C@@H](O)CN4)n23)cc1.NC(=O)N1C[C@H](O)C[C@@H]1c1nc(-c2ccc3c(c2)OCCO3)c2cnc3[nH]ccc3n12.

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

The InChIKey is AMBRNJOKXWJPIO-TYSQDJEESA-N. The full InChI is InChI=1S/C27H25N5O5S.C21H20N6O4/c1-16-2-5-19(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;22-21(29)26-10-12(28)8-14(26)20-25-18(11-1-2-16-17(7-11)31-6-5-30-16)15-9-24-19-13(27(15)20)3-4-23-19/h2-9,12,15,18,20,28,33H,10-11,13-14H2,1H3;1-4,7,9,12,14,23,28H,5-6,8,10H2,(H2,22,29)/t18-,20-;12-,14-/m11/s1.

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

(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;(2R,4R)-2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidine-1-carboxamide has a molecular weight of 952.02 g/mol, XLogP of 4.90, 6 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (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;(2R,4R)-2-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 157158382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).