N-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-4-[[hydroxy(dimethyl)silyl]methyl]benzamide

C33H37ClN6O4Si — CID 123502709

About N-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-4-[[hydroxy(dimethyl)silyl]methyl]benzamide

N-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-4-[[hydroxy(dimethyl)silyl]methyl]benzamide (PubChem CID 123502709) has the molecular formula C33H37ClN6O4Si and a molecular weight of 645.24 g/mol. Its IUPAC name is N-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-4-[[hydroxy(dimethyl)silyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-4-[[hydroxy(dimethyl)silyl]methyl]benzamide
• PubChem CID: 123502709
• Molecular Formula: C33H37ClN6O4Si
• Molecular Weight: 645.24 g/mol
• Exact Mass: 644.23
• IUPAC Name: N-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-4-[[hydroxy(dimethyl)silyl]methyl]benzamide
• SMILES: CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OCCNC(=O)c3ccc(C[Si](C)(C)O)cc3)ccc2-n2c(C)nnc21
• InChI: InChI=1S/C33H37ClN6O4Si/c1-5-35-30(41)19-28-32-39-38-21(2)40(32)29-15-14-26(18-27(29)31(37-28)23-10-12-25(34)13-11-23)44-17-16-36-33(42)24-8-6-22(7-9-24)20-45(3,4)43/h6-15,18,28,43H,5,16-17,19-20H2,1-4H3,(H,35,41)(H,36,42)
• InChIKey: GRNKHYKCNJIFFG-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 130.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.24
LogP ≤ 5	4.74
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 N-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-4-[[hydroxy(dimethyl)silyl]methyl]benzamide?

The IUPAC name of N-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-4-[[hydroxy(dimethyl)silyl]methyl]benzamide (CID 123502709) is N-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-4-[[hydroxy(dimethyl)silyl]methyl]benzamide.

What is the SMILES notation for N-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-4-[[hydroxy(dimethyl)silyl]methyl]benzamide?

The canonical SMILES for N-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-4-[[hydroxy(dimethyl)silyl]methyl]benzamide is CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OCCNC(=O)c3ccc(C[Si](C)(C)O)cc3)ccc2-n2c(C)nnc21.

What is the InChIKey of N-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-4-[[hydroxy(dimethyl)silyl]methyl]benzamide?

The InChIKey is GRNKHYKCNJIFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN6O4Si/c1-5-35-30(41)19-28-32-39-38-21(2)40(32)29-15-14-26(18-27(29)31(37-28)23-10-12-25(34)13-11-23)44-17-16-36-33(42)24-8-6-22(7-9-24)20-45(3,4)43/h6-15,18,28,43H,5,16-17,19-20H2,1-4H3,(H,35,41)(H,36,42).

What are the key properties of N-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-4-[[hydroxy(dimethyl)silyl]methyl]benzamide?

N-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-4-[[hydroxy(dimethyl)silyl]methyl]benzamide has a molecular weight of 645.24 g/mol, XLogP of 4.74, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-4-[[hydroxy(dimethyl)silyl]methyl]benzamide is sourced from PubChem (CID 123502709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).