3-(2-aminoethyl)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C28H37N3O4Si — CID 71099781

IUPAC3-(2-aminoethyl)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1cc2c(cc1CCN)N(COCC[Si](C)(C)C)C(=O)C1CC(c3ccc(C)cc3)=CN1C2=O
InChIInChI=1S/C28H37N3O4Si/c1-19-6-8-20(9-7-19)22-15-25-28(33)31(18-35-12-13-36(3,4)5)24-14-21(10-11-29)26(34-2)16-23(24)27(32)30(25)17-22/h6-9,14,16-17,25H,10-13,15,18,29H2,1-5H3
InChIKeyHOJARNKSSFDRMP-UHFFFAOYSA-N
MW507.71 g/mol
LogP4.42
Rot. Bonds9

About 3-(2-aminoethyl)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

3-(2-aminoethyl)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 71099781) has the molecular formula C28H37N3O4Si and a molecular weight of 507.71 g/mol. Its IUPAC name is 3-(2-aminoethyl)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name3-(2-aminoethyl)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID71099781
Molecular FormulaC28H37N3O4Si
Molecular Weight507.71 g/mol
Exact Mass507.26
IUPAC Name3-(2-aminoethyl)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1cc2c(cc1CCN)N(COCC[Si](C)(C)C)C(=O)C1CC(c3ccc(C)cc3)=CN1C2=O
InChIInChI=1S/C28H37N3O4Si/c1-19-6-8-20(9-7-19)22-15-25-28(33)31(18-35-12-13-36(3,4)5)24-14-21(10-11-29)26(34-2)16-23(24)27(32)30(25)17-22/h6-9,14,16-17,25H,10-13,15,18,29H2,1-5H3
InChIKeyHOJARNKSSFDRMP-UHFFFAOYSA-N
XLogP4.42
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.71
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-aminoethyl)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of 3-(2-aminoethyl)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 71099781) is 3-(2-aminoethyl)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for 3-(2-aminoethyl)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for 3-(2-aminoethyl)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is COc1cc2c(cc1CCN)N(COCC[Si](C)(C)C)C(=O)C1CC(c3ccc(C)cc3)=CN1C2=O.
What is the InChIKey of 3-(2-aminoethyl)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is HOJARNKSSFDRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4Si/c1-19-6-8-20(9-7-19)22-15-25-28(33)31(18-35-12-13-36(3,4)5)24-14-21(10-11-29)26(34-2)16-23(24)27(32)30(25)17-22/h6-9,14,16-17,25H,10-13,15,18,29H2,1-5H3.
What are the key properties of 3-(2-aminoethyl)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
3-(2-aminoethyl)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 507.71 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 71099781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).