6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;methanol;N-[2-(3-methylquinolin-6-yl)ethyl]acetamide

C34H39ClN6O4 — CID 144547011

About 6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;methanol;N-[2-(3-methylquinolin-6-yl)ethyl]acetamide

6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;methanol;N-[2-(3-methylquinolin-6-yl)ethyl]acetamide (PubChem CID 144547011) has the molecular formula C34H39ClN6O4 and a molecular weight of 631.18 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;methanol;N-[2-(3-methylquinolin-6-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;methanol;N-[2-(3-methylquinolin-6-yl)ethyl]acetamide
• PubChem CID: 144547011
• Molecular Formula: C34H39ClN6O4
• Molecular Weight: 631.18 g/mol
• Exact Mass: 630.27
• IUPAC Name: 6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;methanol;N-[2-(3-methylquinolin-6-yl)ethyl]acetamide
• SMILES: CC(=O)NCCc1ccc2ncc(C)cc2c1.CO.CO.COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2
• InChI: InChI=1S/C18H15ClN4O.C14H16N2O.2CH4O/c1-11-21-22-17-10-20-18(12-3-5-13(19)6-4-12)15-9-14(24-2)7-8-16(15)23(11)17;1-10-7-13-8-12(5-6-15-11(2)17)3-4-14(13)16-9-10;2*1-2/h3-9H,10H2,1-2H3;3-4,7-9H,5-6H2,1-2H3,(H,15,17);2*2H,1H3
• InChIKey: GSAPQBKZVYWCIF-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 134.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.18
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;methanol;N-[2-(3-methylquinolin-6-yl)ethyl]acetamide?

The IUPAC name of 6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;methanol;N-[2-(3-methylquinolin-6-yl)ethyl]acetamide (CID 144547011) is 6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;methanol;N-[2-(3-methylquinolin-6-yl)ethyl]acetamide.

What is the SMILES notation for 6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;methanol;N-[2-(3-methylquinolin-6-yl)ethyl]acetamide?

The canonical SMILES for 6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;methanol;N-[2-(3-methylquinolin-6-yl)ethyl]acetamide is CC(=O)NCCc1ccc2ncc(C)cc2c1.CO.CO.COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2.

What is the InChIKey of 6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;methanol;N-[2-(3-methylquinolin-6-yl)ethyl]acetamide?

The InChIKey is GSAPQBKZVYWCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O.C14H16N2O.2CH4O/c1-11-21-22-17-10-20-18(12-3-5-13(19)6-4-12)15-9-14(24-2)7-8-16(15)23(11)17;1-10-7-13-8-12(5-6-15-11(2)17)3-4-14(13)16-9-10;2*1-2/h3-9H,10H2,1-2H3;3-4,7-9H,5-6H2,1-2H3,(H,15,17);2*2H,1H3.

What are the key properties of 6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;methanol;N-[2-(3-methylquinolin-6-yl)ethyl]acetamide?

6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;methanol;N-[2-(3-methylquinolin-6-yl)ethyl]acetamide has a molecular weight of 631.18 g/mol, XLogP of 5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;methanol;N-[2-(3-methylquinolin-6-yl)ethyl]acetamide is sourced from PubChem (CID 144547011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).