2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[[3-[1-[2-[6-(4-chlorophenyl)-1-methyl-9-(2-methylcyclopropyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]acetamide

C56H53Cl2N9O3 — CID 123391010

About 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[[3-[1-[2-[6-(4-chlorophenyl)-1-methyl-9-(2-methylcyclopropyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]acetamide

2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[[3-[1-[2-[6-(4-chlorophenyl)-1-methyl-9-(2-methylcyclopropyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]acetamide (PubChem CID 123391010) has the molecular formula C56H53Cl2N9O3 and a molecular weight of 971.01 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[[3-[1-[2-[6-(4-chlorophenyl)-1-methyl-9-(2-methylcyclopropyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[[3-[1-[2-[6-(4-chlorophenyl)-1-methyl-9-(2-methylcyclopropyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]acetamide
• PubChem CID: 123391010
• Molecular Formula: C56H53Cl2N9O3
• Molecular Weight: 971.01 g/mol
• Exact Mass: 969.36
• IUPAC Name: 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[[3-[1-[2-[6-(4-chlorophenyl)-1-methyl-9-(2-methylcyclopropyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]acetamide
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NCc1cccc(C3CCN(C(=O)CC4N=C(c5ccc(Cl)cc5)c5ccc(C6CC6C)cc5-n5c(C)cnc54)CC3)c1)c1nnc(C)n1-2
• InChI: InChI=1S/C56H53Cl2N9O3/c1-32-24-45(32)40-12-18-44-50(26-40)66-33(2)30-60-55(66)48(62-53(44)37-8-13-41(57)14-9-37)29-52(69)65-22-20-36(21-23-65)39-7-5-6-35(25-39)31-59-51(68)28-47-56-64-63-34(3)67(56)49-19-17-43(70-4)27-46(49)54(61-47)38-10-15-42(58)16-11-38/h5-19,25-27,30,32,36,45,47-48H,20-24,28-29,31H2,1-4H3,(H,59,68)
• InChIKey: HJQNQAGWYWRTKZ-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 131.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.01
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[[3-[1-[2-[6-(4-chlorophenyl)-1-methyl-9-(2-methylcyclopropyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]acetamide?

The IUPAC name of 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[[3-[1-[2-[6-(4-chlorophenyl)-1-methyl-9-(2-methylcyclopropyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]acetamide (CID 123391010) is 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[[3-[1-[2-[6-(4-chlorophenyl)-1-methyl-9-(2-methylcyclopropyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]acetamide.

What is the SMILES notation for 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[[3-[1-[2-[6-(4-chlorophenyl)-1-methyl-9-(2-methylcyclopropyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]acetamide?

The canonical SMILES for 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[[3-[1-[2-[6-(4-chlorophenyl)-1-methyl-9-(2-methylcyclopropyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]acetamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NCc1cccc(C3CCN(C(=O)CC4N=C(c5ccc(Cl)cc5)c5ccc(C6CC6C)cc5-n5c(C)cnc54)CC3)c1)c1nnc(C)n1-2.

What is the InChIKey of 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[[3-[1-[2-[6-(4-chlorophenyl)-1-methyl-9-(2-methylcyclopropyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]acetamide?

The InChIKey is HJQNQAGWYWRTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H53Cl2N9O3/c1-32-24-45(32)40-12-18-44-50(26-40)66-33(2)30-60-55(66)48(62-53(44)37-8-13-41(57)14-9-37)29-52(69)65-22-20-36(21-23-65)39-7-5-6-35(25-39)31-59-51(68)28-47-56-64-63-34(3)67(56)49-19-17-43(70-4)27-46(49)54(61-47)38-10-15-42(58)16-11-38/h5-19,25-27,30,32,36,45,47-48H,20-24,28-29,31H2,1-4H3,(H,59,68).

What are the key properties of 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[[3-[1-[2-[6-(4-chlorophenyl)-1-methyl-9-(2-methylcyclopropyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]acetamide?

2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[[3-[1-[2-[6-(4-chlorophenyl)-1-methyl-9-(2-methylcyclopropyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]acetamide has a molecular weight of 971.01 g/mol, XLogP of 10.80, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[[3-[1-[2-[6-(4-chlorophenyl)-1-methyl-9-(2-methylcyclopropyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 123391010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).