N-[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-2,3-dihydroxybenzamide

C29H31ClN6O5 — CID 123581634

About N-[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-2,3-dihydroxybenzamide

N-[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-2,3-dihydroxybenzamide (PubChem CID 123581634) has the molecular formula C29H31ClN6O5 and a molecular weight of 579.06 g/mol. Its IUPAC name is N-[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-2,3-dihydroxybenzamide.

Molecular Properties

• Compound Name: N-[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-2,3-dihydroxybenzamide
• PubChem CID: 123581634
• Molecular Formula: C29H31ClN6O5
• Molecular Weight: 579.06 g/mol
• Exact Mass: 578.20
• IUPAC Name: N-[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-2,3-dihydroxybenzamide
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCNC(=O)c1cccc(O)c1O)C1NNC(C)N21
• InChI: InChI=1S/C29H31ClN6O5/c1-16-34-35-28-22(15-25(38)31-12-13-32-29(40)20-4-3-5-24(37)27(20)39)33-26(17-6-8-18(30)9-7-17)21-14-19(41-2)10-11-23(21)36(16)28/h3-11,14,16,22,28,34-35,37,39H,12-13,15H2,1-2H3,(H,31,38)(H,32,40)
• InChIKey: PHFDKXLFQNCEJJ-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 147.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.06
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-2,3-dihydroxybenzamide?

The IUPAC name of N-[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-2,3-dihydroxybenzamide (CID 123581634) is N-[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-2,3-dihydroxybenzamide.

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

The canonical SMILES for N-[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-2,3-dihydroxybenzamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCNC(=O)c1cccc(O)c1O)C1NNC(C)N21.

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

The InChIKey is PHFDKXLFQNCEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O5/c1-16-34-35-28-22(15-25(38)31-12-13-32-29(40)20-4-3-5-24(37)27(20)39)33-26(17-6-8-18(30)9-7-17)21-14-19(41-2)10-11-23(21)36(16)28/h3-11,14,16,22,28,34-35,37,39H,12-13,15H2,1-2H3,(H,31,38)(H,32,40).

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

N-[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-2,3-dihydroxybenzamide has a molecular weight of 579.06 g/mol, XLogP of 2.50, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 123581634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).