2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[[2-[hydroxy(dimethyl)silyl]acetyl]amino]ethyl]acetamide

C26H31ClN6O4Si — CID 90365255

About 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[[2-[hydroxy(dimethyl)silyl]acetyl]amino]ethyl]acetamide

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[[2-[hydroxy(dimethyl)silyl]acetyl]amino]ethyl]acetamide (PubChem CID 90365255) has the molecular formula C26H31ClN6O4Si and a molecular weight of 555.11 g/mol. Its IUPAC name is 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[[2-[hydroxy(dimethyl)silyl]acetyl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[[2-[hydroxy(dimethyl)silyl]acetyl]amino]ethyl]acetamide
• PubChem CID: 90365255
• Molecular Formula: C26H31ClN6O4Si
• Molecular Weight: 555.11 g/mol
• Exact Mass: 554.19
• IUPAC Name: 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[[2-[hydroxy(dimethyl)silyl]acetyl]amino]ethyl]acetamide
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNC(=O)C[Si](C)(C)O)c1nnc(C)n1-2
• InChI: InChI=1S/C26H31ClN6O4Si/c1-16-31-32-26-21(14-23(34)28-11-12-29-24(35)15-38(3,4)36)30-25(17-5-7-18(27)8-6-17)20-13-19(37-2)9-10-22(20)33(16)26/h5-10,13,21,36H,11-12,14-15H2,1-4H3,(H,28,34)(H,29,35)/t21-/m0/s1
• InChIKey: PXMBCVKTQLGLTQ-NRFANRHFSA-N
• XLogP: 2.95
• TPSA: 130.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.11
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[[2-[hydroxy(dimethyl)silyl]acetyl]amino]ethyl]acetamide?

The IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[[2-[hydroxy(dimethyl)silyl]acetyl]amino]ethyl]acetamide (CID 90365255) is 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[[2-[hydroxy(dimethyl)silyl]acetyl]amino]ethyl]acetamide.

What is the SMILES notation for 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[[2-[hydroxy(dimethyl)silyl]acetyl]amino]ethyl]acetamide?

The canonical SMILES for 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[[2-[hydroxy(dimethyl)silyl]acetyl]amino]ethyl]acetamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNC(=O)C[Si](C)(C)O)c1nnc(C)n1-2.

What is the InChIKey of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[[2-[hydroxy(dimethyl)silyl]acetyl]amino]ethyl]acetamide?

The InChIKey is PXMBCVKTQLGLTQ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31ClN6O4Si/c1-16-31-32-26-21(14-23(34)28-11-12-29-24(35)15-38(3,4)36)30-25(17-5-7-18(27)8-6-17)20-13-19(37-2)9-10-22(20)33(16)26/h5-10,13,21,36H,11-12,14-15H2,1-4H3,(H,28,34)(H,29,35)/t21-/m0/s1.

What are the key properties of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[[2-[hydroxy(dimethyl)silyl]acetyl]amino]ethyl]acetamide?

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[[2-[hydroxy(dimethyl)silyl]acetyl]amino]ethyl]acetamide has a molecular weight of 555.11 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[[2-[hydroxy(dimethyl)silyl]acetyl]amino]ethyl]acetamide is sourced from PubChem (CID 90365255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).