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

C52H48Cl2N10O4 — CID 71510691

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

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[[3-[1-[2-[(4R)-6-(4-chlorophenyl)-9-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]acetamide (PubChem CID 71510691) has the molecular formula C52H48Cl2N10O4 and a molecular weight of 947.93 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-[[3-[1-[2-[(4R)-6-(4-chlorophenyl)-9-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]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-[[3-[1-[2-[(4R)-6-(4-chlorophenyl)-9-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]acetamide
• PubChem CID: 71510691
• Molecular Formula: C52H48Cl2N10O4
• Molecular Weight: 947.93 g/mol
• Exact Mass: 946.32
• 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-[[3-[1-[2-[(4R)-6-(4-chlorophenyl)-9-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]acetamide
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1cccc(C3CCN(C(=O)C[C@H]4N=C(c5ccc(Cl)cc5)c5ccc(OC)cc5-n5c(C)nnc54)CC3)c1)c1nnc(C)n1-2
• InChI: InChI=1S/C52H48Cl2N10O4/c1-30-58-60-51-43(56-50(35-10-14-38(54)15-11-35)42-25-39(67-3)17-19-45(42)63(30)51)27-47(65)55-29-32-6-5-7-36(24-32)33-20-22-62(23-21-33)48(66)28-44-52-61-59-31(2)64(52)46-26-40(68-4)16-18-41(46)49(57-44)34-8-12-37(53)13-9-34/h5-19,24-26,33,43-44H,20-23,27-29H2,1-4H3,(H,55,65)/t43-,44+/m0/s1
• InChIKey: VXMQEZWWBCBEBS-JCGOJSMZSA-N
• XLogP: 9.08
• TPSA: 154.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.93
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[[3-[1-[2-[(4R)-6-(4-chlorophenyl)-9-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]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-[[3-[1-[2-[(4R)-6-(4-chlorophenyl)-9-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]acetamide (CID 71510691) is 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[[3-[1-[2-[(4R)-6-(4-chlorophenyl)-9-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]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-[[3-[1-[2-[(4R)-6-(4-chlorophenyl)-9-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]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-[[3-[1-[2-[(4R)-6-(4-chlorophenyl)-9-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]acetamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1cccc(C3CCN(C(=O)C[C@H]4N=C(c5ccc(Cl)cc5)c5ccc(OC)cc5-n5c(C)nnc54)CC3)c1)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-[[3-[1-[2-[(4R)-6-(4-chlorophenyl)-9-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]acetamide?

The InChIKey is VXMQEZWWBCBEBS-JCGOJSMZSA-N. The full InChI is InChI=1S/C52H48Cl2N10O4/c1-30-58-60-51-43(56-50(35-10-14-38(54)15-11-35)42-25-39(67-3)17-19-45(42)63(30)51)27-47(65)55-29-32-6-5-7-36(24-32)33-20-22-62(23-21-33)48(66)28-44-52-61-59-31(2)64(52)46-26-40(68-4)16-18-41(46)49(57-44)34-8-12-37(53)13-9-34/h5-19,24-26,33,43-44H,20-23,27-29H2,1-4H3,(H,55,65)/t43-,44+/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-[[3-[1-[2-[(4R)-6-(4-chlorophenyl)-9-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]acetamide?

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[[3-[1-[2-[(4R)-6-(4-chlorophenyl)-9-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]acetamide has a molecular weight of 947.93 g/mol, XLogP of 9.08, 11 rotatable bonds, 1 hydrogen bond donors, and 12 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-[[3-[1-[2-[(4R)-6-(4-chlorophenyl)-9-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]piperidin-4-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 71510691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).