2-[6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[3-[2-[hydroxy(dimethyl)silyl]ethenyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

C47H52ClN7O5Si — CID 123764726

About 2-[6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[3-[2-[hydroxy(dimethyl)silyl]ethenyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

2-[6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[3-[2-[hydroxy(dimethyl)silyl]ethenyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (PubChem CID 123764726) has the molecular formula C47H52ClN7O5Si and a molecular weight of 858.52 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[3-[2-[hydroxy(dimethyl)silyl]ethenyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide.

Molecular Properties

• Compound Name: 2-[6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[3-[2-[hydroxy(dimethyl)silyl]ethenyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
• PubChem CID: 123764726
• Molecular Formula: C47H52ClN7O5Si
• Molecular Weight: 858.52 g/mol
• Exact Mass: 857.35
• IUPAC Name: 2-[6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[3-[2-[hydroxy(dimethyl)silyl]ethenyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
• SMILES: CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OCC(=O)NCc3cccc(C4CCN(C(=O)Cc5cccc(C=C[Si](C)(C)O)c5)CC4)c3)ccc2-n2c(C)nnc21
• InChI: InChI=1S/C47H52ClN7O5Si/c1-5-49-43(56)28-41-47-53-52-31(2)55(47)42-17-16-39(27-40(42)46(51-41)36-12-14-38(48)15-13-36)60-30-44(57)50-29-34-10-7-11-37(25-34)35-18-21-54(22-19-35)45(58)26-33-9-6-8-32(24-33)20-23-61(3,4)59/h6-17,20,23-25,27,35,41,59H,5,18-19,21-22,26,28-30H2,1-4H3,(H,49,56)(H,50,57)
• InChIKey: CAJCZGPIRPNXHP-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 151.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.52
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[3-[2-[hydroxy(dimethyl)silyl]ethenyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

The IUPAC name of 2-[6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[3-[2-[hydroxy(dimethyl)silyl]ethenyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (CID 123764726) is 2-[6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[3-[2-[hydroxy(dimethyl)silyl]ethenyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide.

What is the SMILES notation for 2-[6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[3-[2-[hydroxy(dimethyl)silyl]ethenyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

The canonical SMILES for 2-[6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[3-[2-[hydroxy(dimethyl)silyl]ethenyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide is CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OCC(=O)NCc3cccc(C4CCN(C(=O)Cc5cccc(C=C[Si](C)(C)O)c5)CC4)c3)ccc2-n2c(C)nnc21.

What is the InChIKey of 2-[6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[3-[2-[hydroxy(dimethyl)silyl]ethenyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

The InChIKey is CAJCZGPIRPNXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52ClN7O5Si/c1-5-49-43(56)28-41-47-53-52-31(2)55(47)42-17-16-39(27-40(42)46(51-41)36-12-14-38(48)15-13-36)60-30-44(57)50-29-34-10-7-11-37(25-34)35-18-21-54(22-19-35)45(58)26-33-9-6-8-32(24-33)20-23-61(3,4)59/h6-17,20,23-25,27,35,41,59H,5,18-19,21-22,26,28-30H2,1-4H3,(H,49,56)(H,50,57).

What are the key properties of 2-[6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[3-[2-[hydroxy(dimethyl)silyl]ethenyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

2-[6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[3-[2-[hydroxy(dimethyl)silyl]ethenyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide has a molecular weight of 858.52 g/mol, XLogP of 7.04, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[3-[2-[hydroxy(dimethyl)silyl]ethenyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide is sourced from PubChem (CID 123764726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).