N-[2-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-2,3-dihydroxybenzamide

C29H26ClN5O5 — CID 170226333

About N-[2-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-2,3-dihydroxybenzamide

N-[2-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-2,3-dihydroxybenzamide (PubChem CID 170226333) has the molecular formula C29H26ClN5O5 and a molecular weight of 560.01 g/mol. Its IUPAC name is N-[2-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-2,3-dihydroxybenzamide.

Molecular Properties

• Compound Name: N-[2-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-2,3-dihydroxybenzamide
• PubChem CID: 170226333
• Molecular Formula: C29H26ClN5O5
• Molecular Weight: 560.01 g/mol
• Exact Mass: 559.16
• IUPAC Name: N-[2-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-2,3-dihydroxybenzamide
• SMILES: CC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCNC(=O)c3cccc(O)c3O)ccc2-n2c(C)nnc21
• InChI: InChI=1S/C29H26ClN5O5/c1-16(36)14-23-28-34-33-17(2)35(28)24-11-10-20(15-22(24)26(32-23)18-6-8-19(30)9-7-18)40-13-12-31-29(39)21-4-3-5-25(37)27(21)38/h3-11,15,23,37-38H,12-14H2,1-2H3,(H,31,39)/t23-/m0/s1
• InChIKey: AHFCMIKCWDDXEW-QHCPKHFHSA-N
• XLogP: 4.32
• TPSA: 138.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.01
LogP ≤ 5	4.32
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-2,3-dihydroxybenzamide?

The IUPAC name of N-[2-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-2,3-dihydroxybenzamide (CID 170226333) is N-[2-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-2,3-dihydroxybenzamide.

What is the SMILES notation for N-[2-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-2,3-dihydroxybenzamide?

The canonical SMILES for N-[2-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-2,3-dihydroxybenzamide is CC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCNC(=O)c3cccc(O)c3O)ccc2-n2c(C)nnc21.

What is the InChIKey of N-[2-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-2,3-dihydroxybenzamide?

The InChIKey is AHFCMIKCWDDXEW-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H26ClN5O5/c1-16(36)14-23-28-34-33-17(2)35(28)24-11-10-20(15-22(24)26(32-23)18-6-8-19(30)9-7-18)40-13-12-31-29(39)21-4-3-5-25(37)27(21)38/h3-11,15,23,37-38H,12-14H2,1-2H3,(H,31,39)/t23-/m0/s1.

What are the key properties of N-[2-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-2,3-dihydroxybenzamide?

N-[2-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-2,3-dihydroxybenzamide has a molecular weight of 560.01 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 170226333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).