(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C49H61F3N4O13SSi2 — CID 86676188

IUPAC(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(S(=O)(=O)C(F)(F)F)C[C@H]5C(=O)N6COCC[Si](C)(C)C)cc4N(COCC[Si](C)(C)C)C(=O)[C@@H]3C2)cc1
InChIInChI=1S/C49H61F3N4O13SSi2/c1-63-33-13-11-31(12-14-33)32-21-39-47(59)55(29-66-17-19-71(4,5)6)37-25-43(41(64-2)23-35(37)45(57)53(39)27-32)68-15-10-16-69-44-26-38-36(24-42(44)65-3)46(58)54-28-34(70(61,62)49(50,51)52)22-40(54)48(60)56(38)30-67-18-20-72(7,8)9/h11-14,23-28,39-40H,10,15-22,29-30H2,1-9H3/t39-,40-/m0/s1
InChIKeyWKPPMTHWKONQOY-ZAQUEYBZSA-N
MW1059.27 g/mol
LogP8.12
Rot. Bonds21

About (6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 86676188) has the molecular formula C49H61F3N4O13SSi2 and a molecular weight of 1059.27 g/mol. Its IUPAC name is (6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID86676188
Molecular FormulaC49H61F3N4O13SSi2
Molecular Weight1059.27 g/mol
Exact Mass1058.34
IUPAC Name(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(S(=O)(=O)C(F)(F)F)C[C@H]5C(=O)N6COCC[Si](C)(C)C)cc4N(COCC[Si](C)(C)C)C(=O)[C@@H]3C2)cc1
InChIInChI=1S/C49H61F3N4O13SSi2/c1-63-33-13-11-31(12-14-33)32-21-39-47(59)55(29-66-17-19-71(4,5)6)37-25-43(41(64-2)23-35(37)45(57)53(39)27-32)68-15-10-16-69-44-26-38-36(24-42(44)65-3)46(58)54-28-34(70(61,62)49(50,51)52)22-40(54)48(60)56(38)30-67-18-20-72(7,8)9/h11-14,23-28,39-40H,10,15-22,29-30H2,1-9H3/t39-,40-/m0/s1
InChIKeyWKPPMTHWKONQOY-ZAQUEYBZSA-N
XLogP8.12
TPSA179.99 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.27
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 86676188) is (6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(S(=O)(=O)C(F)(F)F)C[C@H]5C(=O)N6COCC[Si](C)(C)C)cc4N(COCC[Si](C)(C)C)C(=O)[C@@H]3C2)cc1.
What is the InChIKey of (6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is WKPPMTHWKONQOY-ZAQUEYBZSA-N. The full InChI is InChI=1S/C49H61F3N4O13SSi2/c1-63-33-13-11-31(12-14-33)32-21-39-47(59)55(29-66-17-19-71(4,5)6)37-25-43(41(64-2)23-35(37)45(57)53(39)27-32)68-15-10-16-69-44-26-38-36(24-42(44)65-3)46(58)54-28-34(70(61,62)49(50,51)52)22-40(54)48(60)56(38)30-67-18-20-72(7,8)9/h11-14,23-28,39-40H,10,15-22,29-30H2,1-9H3/t39-,40-/m0/s1.
What are the key properties of (6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 1059.27 g/mol, XLogP of 8.12, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-(trifluoromethylsulfonyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 86676188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).