(6aS)-3-[3-[[(6aS)-8-(2-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C54H67N5O11Si2 — CID 89396398

IUPAC(6aS)-3-[3-[[(6aS)-8-(2-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1ccc(C2=C[C@H]3C(=O)N(COCC[Si](C)(C)C)c4cc(OCCCOc5cc6c(cc5OC)C(=O)N5CC(c7ccccc7N)=C[C@H]5C(=O)N6COCC[Si](C)(C)C)c(OC)cc4C(=O)N3C2)cc1
InChIInChI=1S/C54H67N5O11Si2/c1-64-38-17-15-35(16-18-38)36-25-45-53(62)58(33-67-21-23-71(4,5)6)43-29-49(47(65-2)27-40(43)51(60)56(45)31-36)69-19-12-20-70-50-30-44-41(28-48(50)66-3)52(61)57-32-37(39-13-10-11-14-42(39)55)26-46(57)54(63)59(44)34-68-22-24-72(7,8)9/h10-11,13-18,25-30,45-46H,12,19-24,31-34,55H2,1-9H3/t45-,46-/m0/s1
InChIKeyOUGYEVSKJTXVSV-ZYBCLOSLSA-N
MW1018.33 g/mol
LogP8.28
Rot. Bonds21

About (6aS)-3-[3-[[(6aS)-8-(2-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

(6aS)-3-[3-[[(6aS)-8-(2-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 89396398) has the molecular formula C54H67N5O11Si2 and a molecular weight of 1018.33 g/mol. Its IUPAC name is (6aS)-3-[3-[[(6aS)-8-(2-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aS)-3-[3-[[(6aS)-8-(2-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID89396398
Molecular FormulaC54H67N5O11Si2
Molecular Weight1018.33 g/mol
Exact Mass1017.44
IUPAC Name(6aS)-3-[3-[[(6aS)-8-(2-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1ccc(C2=C[C@H]3C(=O)N(COCC[Si](C)(C)C)c4cc(OCCCOc5cc6c(cc5OC)C(=O)N5CC(c7ccccc7N)=C[C@H]5C(=O)N6COCC[Si](C)(C)C)c(OC)cc4C(=O)N3C2)cc1
InChIInChI=1S/C54H67N5O11Si2/c1-64-38-17-15-35(16-18-38)36-25-45-53(62)58(33-67-21-23-71(4,5)6)43-29-49(47(65-2)27-40(43)51(60)56(45)31-36)69-19-12-20-70-50-30-44-41(28-48(50)66-3)52(61)57-32-37(39-13-10-11-14-42(39)55)26-46(57)54(63)59(44)34-68-22-24-72(7,8)9/h10-11,13-18,25-30,45-46H,12,19-24,31-34,55H2,1-9H3/t45-,46-/m0/s1
InChIKeyOUGYEVSKJTXVSV-ZYBCLOSLSA-N
XLogP8.28
TPSA171.87 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.33
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (6aS)-3-[3-[[(6aS)-8-(2-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[[(6aS)-8-(2-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aS)-3-[3-[[(6aS)-8-(2-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 89396398) is (6aS)-3-[3-[[(6aS)-8-(2-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aS)-3-[3-[[(6aS)-8-(2-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aS)-3-[3-[[(6aS)-8-(2-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is COc1ccc(C2=C[C@H]3C(=O)N(COCC[Si](C)(C)C)c4cc(OCCCOc5cc6c(cc5OC)C(=O)N5CC(c7ccccc7N)=C[C@H]5C(=O)N6COCC[Si](C)(C)C)c(OC)cc4C(=O)N3C2)cc1.
What is the InChIKey of (6aS)-3-[3-[[(6aS)-8-(2-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is OUGYEVSKJTXVSV-ZYBCLOSLSA-N. The full InChI is InChI=1S/C54H67N5O11Si2/c1-64-38-17-15-35(16-18-38)36-25-45-53(62)58(33-67-21-23-71(4,5)6)43-29-49(47(65-2)27-40(43)51(60)56(45)31-36)69-19-12-20-70-50-30-44-41(28-48(50)66-3)52(61)57-32-37(39-13-10-11-14-42(39)55)26-46(57)54(63)59(44)34-68-22-24-72(7,8)9/h10-11,13-18,25-30,45-46H,12,19-24,31-34,55H2,1-9H3/t45-,46-/m0/s1.
What are the key properties of (6aS)-3-[3-[[(6aS)-8-(2-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aS)-3-[3-[[(6aS)-8-(2-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 1018.33 g/mol, XLogP of 8.28, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[3-[[(6aS)-8-(2-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 89396398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).