benzyl 6-hydroxy-2-methoxy-8-methyl-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C31H42N2O6Si — CID 162138663

About benzyl 6-hydroxy-2-methoxy-8-methyl-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

benzyl 6-hydroxy-2-methoxy-8-methyl-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 162138663) has the molecular formula C31H42N2O6Si and a molecular weight of 566.77 g/mol. Its IUPAC name is benzyl 6-hydroxy-2-methoxy-8-methyl-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: benzyl 6-hydroxy-2-methoxy-8-methyl-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 162138663
• Molecular Formula: C31H42N2O6Si
• Molecular Weight: 566.77 g/mol
• Exact Mass: 566.28
• IUPAC Name: benzyl 6-hydroxy-2-methoxy-8-methyl-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: COc1cc2c(cc1O[Si](C(C)C)(C(C)C)C(C)C)N(C(=O)OCc1ccccc1)C(O)C1CC(C)=CN1C2=O
• InChI: InChI=1S/C31H42N2O6Si/c1-19(2)40(20(3)4,21(5)6)39-28-16-25-24(15-27(28)37-8)29(34)32-17-22(7)14-26(32)30(35)33(25)31(36)38-18-23-12-10-9-11-13-23/h9-13,15-17,19-21,26,30,35H,14,18H2,1-8H3
• InChIKey: ZJQDZTAAFBEQQC-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.77
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 6-hydroxy-2-methoxy-8-methyl-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of benzyl 6-hydroxy-2-methoxy-8-methyl-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 162138663) is benzyl 6-hydroxy-2-methoxy-8-methyl-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for benzyl 6-hydroxy-2-methoxy-8-methyl-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for benzyl 6-hydroxy-2-methoxy-8-methyl-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1cc2c(cc1O[Si](C(C)C)(C(C)C)C(C)C)N(C(=O)OCc1ccccc1)C(O)C1CC(C)=CN1C2=O.

What is the InChIKey of benzyl 6-hydroxy-2-methoxy-8-methyl-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is ZJQDZTAAFBEQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O6Si/c1-19(2)40(20(3)4,21(5)6)39-28-16-25-24(15-27(28)37-8)29(34)32-17-22(7)14-26(32)30(35)33(25)31(36)38-18-23-12-10-9-11-13-23/h9-13,15-17,19-21,26,30,35H,14,18H2,1-8H3.

What are the key properties of benzyl 6-hydroxy-2-methoxy-8-methyl-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

benzyl 6-hydroxy-2-methoxy-8-methyl-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 566.77 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-hydroxy-2-methoxy-8-methyl-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 162138663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).