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

C55H71N5O11Si2 — CID 88899195

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

(6aS)-3-[3-[[(6aS)-8-[4-(aminomethyl)phenyl]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxycyclohexa-1,5-dien-1-yl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 88899195) has the molecular formula C55H71N5O11Si2 and a molecular weight of 1034.37 g/mol. Its IUPAC name is (6aS)-3-[3-[[(6aS)-8-[4-(aminomethyl)phenyl]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxycyclohexa-1,5-dien-1-yl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

• Compound Name: (6aS)-3-[3-[[(6aS)-8-[4-(aminomethyl)phenyl]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxycyclohexa-1,5-dien-1-yl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
• PubChem CID: 88899195
• Molecular Formula: C55H71N5O11Si2
• Molecular Weight: 1034.37 g/mol
• Exact Mass: 1033.47
• IUPAC Name: (6aS)-3-[3-[[(6aS)-8-[4-(aminomethyl)phenyl]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxycyclohexa-1,5-dien-1-yl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
• SMILES: COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(CN)cc4)C[C@H]1C(=O)N3COCC[Si](C)(C)C)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(C3=CCC(OC)C=C3)=CN1C2=O
• InChI: InChI=1S/C55H71N5O11Si2/c1-65-41-17-15-38(16-18-41)40-26-47-55(64)60(35-69-22-24-73(7,8)9)45-30-51(49(67-3)28-43(45)53(62)58(47)33-40)71-20-10-19-70-50-29-44-42(27-48(50)66-2)52(61)57-32-39(37-13-11-36(31-56)12-14-37)25-46(57)54(63)59(44)34-68-21-23-72(4,5)6/h11-17,27-30,32-33,41,46-47H,10,18-26,31,34-35,56H2,1-9H3/t41?,46-,47-/m0/s1
• InChIKey: YVUHSDWWLGFBHJ-XONXZZLBSA-N
• XLogP: 8.58
• TPSA: 171.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.37
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[[(6aS)-8-[4-(aminomethyl)phenyl]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxycyclohexa-1,5-dien-1-yl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?

The IUPAC name of (6aS)-3-[3-[[(6aS)-8-[4-(aminomethyl)phenyl]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxycyclohexa-1,5-dien-1-yl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 88899195) is (6aS)-3-[3-[[(6aS)-8-[4-(aminomethyl)phenyl]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxycyclohexa-1,5-dien-1-yl)-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-[4-(aminomethyl)phenyl]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxycyclohexa-1,5-dien-1-yl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?

The canonical SMILES for (6aS)-3-[3-[[(6aS)-8-[4-(aminomethyl)phenyl]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxycyclohexa-1,5-dien-1-yl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(CN)cc4)C[C@H]1C(=O)N3COCC[Si](C)(C)C)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(C3=CCC(OC)C=C3)=CN1C2=O.

What is the InChIKey of (6aS)-3-[3-[[(6aS)-8-[4-(aminomethyl)phenyl]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxycyclohexa-1,5-dien-1-yl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?

The InChIKey is YVUHSDWWLGFBHJ-XONXZZLBSA-N. The full InChI is InChI=1S/C55H71N5O11Si2/c1-65-41-17-15-38(16-18-41)40-26-47-55(64)60(35-69-22-24-73(7,8)9)45-30-51(49(67-3)28-43(45)53(62)58(47)33-40)71-20-10-19-70-50-29-44-42(27-48(50)66-2)52(61)57-32-39(37-13-11-36(31-56)12-14-37)25-46(57)54(63)59(44)34-68-21-23-72(4,5)6/h11-17,27-30,32-33,41,46-47H,10,18-26,31,34-35,56H2,1-9H3/t41?,46-,47-/m0/s1.

What are the key properties of (6aS)-3-[3-[[(6aS)-8-[4-(aminomethyl)phenyl]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxycyclohexa-1,5-dien-1-yl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?

(6aS)-3-[3-[[(6aS)-8-[4-(aminomethyl)phenyl]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxycyclohexa-1,5-dien-1-yl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 1034.37 g/mol, XLogP of 8.58, 22 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-[4-(aminomethyl)phenyl]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxycyclohexa-1,5-dien-1-yl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 88899195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).