(6aS)-2-hydroxy-8-(6-methoxynaphthalen-2-yl)-3-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C30H34N2O5Si — CID 157348649

About (6aS)-2-hydroxy-8-(6-methoxynaphthalen-2-yl)-3-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

(6aS)-2-hydroxy-8-(6-methoxynaphthalen-2-yl)-3-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 157348649) has the molecular formula C30H34N2O5Si and a molecular weight of 530.70 g/mol. Its IUPAC name is (6aS)-2-hydroxy-8-(6-methoxynaphthalen-2-yl)-3-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

• Compound Name: (6aS)-2-hydroxy-8-(6-methoxynaphthalen-2-yl)-3-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
• PubChem CID: 157348649
• Molecular Formula: C30H34N2O5Si
• Molecular Weight: 530.70 g/mol
• Exact Mass: 530.22
• IUPAC Name: (6aS)-2-hydroxy-8-(6-methoxynaphthalen-2-yl)-3-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
• SMILES: COc1ccc2cc(C3=CN4C(=O)c5cc(O)c(C)cc5N(COCC[Si](C)(C)C)C(=O)[C@@H]4C3)ccc2c1
• InChI: InChI=1S/C30H34N2O5Si/c1-19-12-26-25(16-28(19)33)29(34)31-17-23(21-6-7-22-14-24(36-2)9-8-20(22)13-21)15-27(31)30(35)32(26)18-37-10-11-38(3,4)5/h6-9,12-14,16-17,27,33H,10-11,15,18H2,1-5H3/t27-/m0/s1
• InChIKey: IYZPIERVCLRDAC-MHZLTWQESA-N
• XLogP: 5.78
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.70
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-2-hydroxy-8-(6-methoxynaphthalen-2-yl)-3-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?

The IUPAC name of (6aS)-2-hydroxy-8-(6-methoxynaphthalen-2-yl)-3-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 157348649) is (6aS)-2-hydroxy-8-(6-methoxynaphthalen-2-yl)-3-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

What is the SMILES notation for (6aS)-2-hydroxy-8-(6-methoxynaphthalen-2-yl)-3-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?

The canonical SMILES for (6aS)-2-hydroxy-8-(6-methoxynaphthalen-2-yl)-3-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is COc1ccc2cc(C3=CN4C(=O)c5cc(O)c(C)cc5N(COCC[Si](C)(C)C)C(=O)[C@@H]4C3)ccc2c1.

What is the InChIKey of (6aS)-2-hydroxy-8-(6-methoxynaphthalen-2-yl)-3-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?

The InChIKey is IYZPIERVCLRDAC-MHZLTWQESA-N. The full InChI is InChI=1S/C30H34N2O5Si/c1-19-12-26-25(16-28(19)33)29(34)31-17-23(21-6-7-22-14-24(36-2)9-8-20(22)13-21)15-27(31)30(35)32(26)18-37-10-11-38(3,4)5/h6-9,12-14,16-17,27,33H,10-11,15,18H2,1-5H3/t27-/m0/s1.

What are the key properties of (6aS)-2-hydroxy-8-(6-methoxynaphthalen-2-yl)-3-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?

(6aS)-2-hydroxy-8-(6-methoxynaphthalen-2-yl)-3-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 530.70 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-2-hydroxy-8-(6-methoxynaphthalen-2-yl)-3-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 157348649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).