2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(3,4-dihydroxy-4-methylpentyl)acetamide

C26H30ClN5O4 — CID 123496481

About 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(3,4-dihydroxy-4-methylpentyl)acetamide

2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(3,4-dihydroxy-4-methylpentyl)acetamide (PubChem CID 123496481) has the molecular formula C26H30ClN5O4 and a molecular weight of 512.01 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-(3,4-dihydroxy-4-methylpentyl)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-(3,4-dihydroxy-4-methylpentyl)acetamide
• PubChem CID: 123496481
• Molecular Formula: C26H30ClN5O4
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.20
• IUPAC Name: 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(3,4-dihydroxy-4-methylpentyl)acetamide
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCC(O)C(C)(C)O)c1nnc(C)n1-2
• InChI: InChI=1S/C26H30ClN5O4/c1-15-30-31-25-20(14-23(34)28-12-11-22(33)26(2,3)35)29-24(16-5-7-17(27)8-6-16)19-13-18(36-4)9-10-21(19)32(15)25/h5-10,13,20,22,33,35H,11-12,14H2,1-4H3,(H,28,34)
• InChIKey: ZAMGXNHKTXFDTN-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 121.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(3,4-dihydroxy-4-methylpentyl)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-(3,4-dihydroxy-4-methylpentyl)acetamide (CID 123496481) is 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(3,4-dihydroxy-4-methylpentyl)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-(3,4-dihydroxy-4-methylpentyl)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-(3,4-dihydroxy-4-methylpentyl)acetamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCC(O)C(C)(C)O)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-(3,4-dihydroxy-4-methylpentyl)acetamide?

The InChIKey is ZAMGXNHKTXFDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O4/c1-15-30-31-25-20(14-23(34)28-12-11-22(33)26(2,3)35)29-24(16-5-7-17(27)8-6-16)19-13-18(36-4)9-10-21(19)32(15)25/h5-10,13,20,22,33,35H,11-12,14H2,1-4H3,(H,28,34).

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-(3,4-dihydroxy-4-methylpentyl)acetamide?

2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(3,4-dihydroxy-4-methylpentyl)acetamide has a molecular weight of 512.01 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-(3,4-dihydroxy-4-methylpentyl)acetamide is sourced from PubChem (CID 123496481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).