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

C48H63N5O10Si2 — CID 88899464

IUPAC(6aS)-3-[3-[[(6aS)-8-(3-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4cccc(N)c4)C[C@H]1C(=O)N3COCC[Si](C)(C)C)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(C)=CN1C2=O
InChIInChI=1S/C48H63N5O10Si2/c1-31-20-39-47(56)52(29-60-16-18-64(4,5)6)37-25-43(41(58-2)23-35(37)45(54)50(39)27-31)62-14-11-15-63-44-26-38-36(24-42(44)59-3)46(55)51-28-33(32-12-10-13-34(49)21-32)22-40(51)48(57)53(38)30-61-17-19-65(7,8)9/h10,12-13,21,23-28,39-40H,11,14-20,22,29-30,49H2,1-9H3/t39-,40-/m0/s1
InChIKeyPCUMVSOUORNSOD-ZAQUEYBZSA-N
MW926.23 g/mol
LogP7.83
Rot. Bonds19

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

(6aS)-3-[3-[[(6aS)-8-(3-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 88899464) has the molecular formula C48H63N5O10Si2 and a molecular weight of 926.23 g/mol. Its IUPAC name is (6aS)-3-[3-[[(6aS)-8-(3-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aS)-3-[3-[[(6aS)-8-(3-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID88899464
Molecular FormulaC48H63N5O10Si2
Molecular Weight926.23 g/mol
Exact Mass925.41
IUPAC Name(6aS)-3-[3-[[(6aS)-8-(3-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4cccc(N)c4)C[C@H]1C(=O)N3COCC[Si](C)(C)C)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(C)=CN1C2=O
InChIInChI=1S/C48H63N5O10Si2/c1-31-20-39-47(56)52(29-60-16-18-64(4,5)6)37-25-43(41(58-2)23-35(37)45(54)50(39)27-31)62-14-11-15-63-44-26-38-36(24-42(44)59-3)46(55)51-28-33(32-12-10-13-34(49)21-32)22-40(51)48(57)53(38)30-61-17-19-65(7,8)9/h10,12-13,21,23-28,39-40H,11,14-20,22,29-30,49H2,1-9H3/t39-,40-/m0/s1
InChIKeyPCUMVSOUORNSOD-ZAQUEYBZSA-N
XLogP7.83
TPSA162.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.23
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-(3-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-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-(3-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aS)-3-[3-[[(6aS)-8-(3-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 88899464) is (6aS)-3-[3-[[(6aS)-8-(3-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methyl-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)-8-(3-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aS)-3-[3-[[(6aS)-8-(3-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4cccc(N)c4)C[C@H]1C(=O)N3COCC[Si](C)(C)C)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(C)=CN1C2=O.
What is the InChIKey of (6aS)-3-[3-[[(6aS)-8-(3-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is PCUMVSOUORNSOD-ZAQUEYBZSA-N. The full InChI is InChI=1S/C48H63N5O10Si2/c1-31-20-39-47(56)52(29-60-16-18-64(4,5)6)37-25-43(41(58-2)23-35(37)45(54)50(39)27-31)62-14-11-15-63-44-26-38-36(24-42(44)59-3)46(55)51-28-33(32-12-10-13-34(49)21-32)22-40(51)48(57)53(38)30-61-17-19-65(7,8)9/h10,12-13,21,23-28,39-40H,11,14-20,22,29-30,49H2,1-9H3/t39-,40-/m0/s1.
What are the key properties of (6aS)-3-[3-[[(6aS)-8-(3-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aS)-3-[3-[[(6aS)-8-(3-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 926.23 g/mol, XLogP of 7.83, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[3-[[(6aS)-8-(3-aminophenyl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 88899464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).