2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(6,7-dihydroxyquinolin-2-yl)ethyl]acetamide

C31H27ClN6O4 — CID 136626593

About 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(6,7-dihydroxyquinolin-2-yl)ethyl]acetamide

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(6,7-dihydroxyquinolin-2-yl)ethyl]acetamide (PubChem CID 136626593) has the molecular formula C31H27ClN6O4 and a molecular weight of 583.05 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-[2-(6,7-dihydroxyquinolin-2-yl)ethyl]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-[2-(6,7-dihydroxyquinolin-2-yl)ethyl]acetamide
• PubChem CID: 136626593
• Molecular Formula: C31H27ClN6O4
• Molecular Weight: 583.05 g/mol
• Exact Mass: 582.18
• 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-[2-(6,7-dihydroxyquinolin-2-yl)ethyl]acetamide
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCc1ccc3cc(O)c(O)cc3n1)c1nnc(C)n1-2
• InChI: InChI=1S/C31H27ClN6O4/c1-17-36-37-31-25(16-29(41)33-12-11-21-8-5-19-13-27(39)28(40)15-24(19)34-21)35-30(18-3-6-20(32)7-4-18)23-14-22(42-2)9-10-26(23)38(17)31/h3-10,13-15,25,39-40H,11-12,16H2,1-2H3,(H,33,41)/t25-/m0/s1
• InChIKey: TVDNOWIQYDXTAI-VWLOTQADSA-N
• XLogP: 4.84
• TPSA: 134.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.05
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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-[2-(6,7-dihydroxyquinolin-2-yl)ethyl]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-[2-(6,7-dihydroxyquinolin-2-yl)ethyl]acetamide (CID 136626593) is 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(6,7-dihydroxyquinolin-2-yl)ethyl]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-[2-(6,7-dihydroxyquinolin-2-yl)ethyl]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-[2-(6,7-dihydroxyquinolin-2-yl)ethyl]acetamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCc1ccc3cc(O)c(O)cc3n1)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-[2-(6,7-dihydroxyquinolin-2-yl)ethyl]acetamide?

The InChIKey is TVDNOWIQYDXTAI-VWLOTQADSA-N. The full InChI is InChI=1S/C31H27ClN6O4/c1-17-36-37-31-25(16-29(41)33-12-11-21-8-5-19-13-27(39)28(40)15-24(19)34-21)35-30(18-3-6-20(32)7-4-18)23-14-22(42-2)9-10-26(23)38(17)31/h3-10,13-15,25,39-40H,11-12,16H2,1-2H3,(H,33,41)/t25-/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-[2-(6,7-dihydroxyquinolin-2-yl)ethyl]acetamide?

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(6,7-dihydroxyquinolin-2-yl)ethyl]acetamide has a molecular weight of 583.05 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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-[2-(6,7-dihydroxyquinolin-2-yl)ethyl]acetamide is sourced from PubChem (CID 136626593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).