(6aS)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,8,11-trione

C20H28N2O6Si — CID 58658821

IUPAC(6aS)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,8,11-trione
SMILESCOc1cc2c(cc1OC)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(=O)CN1C2=O
InChIInChI=1S/C20H28N2O6Si/c1-26-17-9-14-15(10-18(17)27-2)22(12-28-6-7-29(3,4)5)20(25)16-8-13(23)11-21(16)19(14)24/h9-10,16H,6-8,11-12H2,1-5H3/t16-/m0/s1
InChIKeyRQHUGMIFBXMEBG-INIZCTEOSA-N
MW420.54 g/mol
LogP2.15
Rot. Bonds7

About (6aS)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,8,11-trione

(6aS)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,8,11-trione (PubChem CID 58658821) has the molecular formula C20H28N2O6Si and a molecular weight of 420.54 g/mol. Its IUPAC name is (6aS)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,8,11-trione.

Molecular Properties

Compound Name(6aS)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,8,11-trione
PubChem CID58658821
Molecular FormulaC20H28N2O6Si
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC Name(6aS)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,8,11-trione
SMILESCOc1cc2c(cc1OC)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(=O)CN1C2=O
InChIInChI=1S/C20H28N2O6Si/c1-26-17-9-14-15(10-18(17)27-2)22(12-28-6-7-29(3,4)5)20(25)16-8-13(23)11-21(16)19(14)24/h9-10,16H,6-8,11-12H2,1-5H3/t16-/m0/s1
InChIKeyRQHUGMIFBXMEBG-INIZCTEOSA-N
XLogP2.15
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aS)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,8,11-trione?
The IUPAC name of (6aS)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,8,11-trione (CID 58658821) is (6aS)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,8,11-trione.
What is the SMILES notation for (6aS)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,8,11-trione?
The canonical SMILES for (6aS)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,8,11-trione is COc1cc2c(cc1OC)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(=O)CN1C2=O.
What is the InChIKey of (6aS)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,8,11-trione?
The InChIKey is RQHUGMIFBXMEBG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N2O6Si/c1-26-17-9-14-15(10-18(17)27-2)22(12-28-6-7-29(3,4)5)20(25)16-8-13(23)11-21(16)19(14)24/h9-10,16H,6-8,11-12H2,1-5H3/t16-/m0/s1.
What are the key properties of (6aS)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,8,11-trione?
(6aS)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,8,11-trione has a molecular weight of 420.54 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2,3-dimethoxy-5-(2-trimethylsilylethoxymethyl)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-6,8,11-trione is sourced from PubChem (CID 58658821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).