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

C26H31N5O3Si — CID 163597140

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

N-ethyl-2-[(4S)-6-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide (PubChem CID 163597140) has the molecular formula C26H31N5O3Si and a molecular weight of 489.65 g/mol. Its IUPAC name is N-ethyl-2-[(4S)-6-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-ethyl-2-[(4S)-6-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
• PubChem CID: 163597140
• Molecular Formula: C26H31N5O3Si
• Molecular Weight: 489.65 g/mol
• Exact Mass: 489.22
• IUPAC Name: N-ethyl-2-[(4S)-6-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
• SMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(/C=C/[Si](C)(C)O)cc2)c2cc(OC)ccc2-n2c(C)nnc21
• InChI: InChI=1S/C26H31N5O3Si/c1-6-27-24(32)16-22-26-30-29-17(2)31(26)23-12-11-20(34-3)15-21(23)25(28-22)19-9-7-18(8-10-19)13-14-35(4,5)33/h7-15,22,33H,6,16H2,1-5H3,(H,27,32)/b14-13+/t22-/m0/s1
• InChIKey: GUKFCWLYIGGKTH-TWLJRWAQSA-N
• XLogP: 3.75
• TPSA: 101.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.65
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(4S)-6-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide?

The IUPAC name of N-ethyl-2-[(4S)-6-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide (CID 163597140) is N-ethyl-2-[(4S)-6-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide.

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

The canonical SMILES for N-ethyl-2-[(4S)-6-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide is CCNC(=O)C[C@@H]1N=C(c2ccc(/C=C/[Si](C)(C)O)cc2)c2cc(OC)ccc2-n2c(C)nnc21.

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

The InChIKey is GUKFCWLYIGGKTH-TWLJRWAQSA-N. The full InChI is InChI=1S/C26H31N5O3Si/c1-6-27-24(32)16-22-26-30-29-17(2)31(26)23-12-11-20(34-3)15-21(23)25(28-22)19-9-7-18(8-10-19)13-14-35(4,5)33/h7-15,22,33H,6,16H2,1-5H3,(H,27,32)/b14-13+/t22-/m0/s1.

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

N-ethyl-2-[(4S)-6-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide has a molecular weight of 489.65 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[(4S)-6-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide is sourced from PubChem (CID 163597140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).