N-[5-[[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]pentyl]-2,3-dihydroxybenzamide

C32H37ClN6O5 — CID 123521071

About N-[5-[[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]pentyl]-2,3-dihydroxybenzamide

N-[5-[[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]pentyl]-2,3-dihydroxybenzamide (PubChem CID 123521071) has the molecular formula C32H37ClN6O5 and a molecular weight of 621.14 g/mol. Its IUPAC name is N-[5-[[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]pentyl]-2,3-dihydroxybenzamide.

Molecular Properties

• Compound Name: N-[5-[[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]pentyl]-2,3-dihydroxybenzamide
• PubChem CID: 123521071
• Molecular Formula: C32H37ClN6O5
• Molecular Weight: 621.14 g/mol
• Exact Mass: 620.25
• IUPAC Name: N-[5-[[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]pentyl]-2,3-dihydroxybenzamide
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCCCCNC(=O)c1cccc(O)c1O)C1NNC(C)N21
• InChI: InChI=1S/C32H37ClN6O5/c1-19-37-38-31-25(18-28(41)34-15-4-3-5-16-35-32(43)23-7-6-8-27(40)30(23)42)36-29(20-9-11-21(33)12-10-20)24-17-22(44-2)13-14-26(24)39(19)31/h6-14,17,19,25,31,37-38,40,42H,3-5,15-16,18H2,1-2H3,(H,34,41)(H,35,43)
• InChIKey: LGNGOWRPHLSYBR-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 147.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.14
LogP ≤ 5	3.67
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-[5-[[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]pentyl]-2,3-dihydroxybenzamide?

The IUPAC name of N-[5-[[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]pentyl]-2,3-dihydroxybenzamide (CID 123521071) is N-[5-[[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]pentyl]-2,3-dihydroxybenzamide.

What is the SMILES notation for N-[5-[[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]pentyl]-2,3-dihydroxybenzamide?

The canonical SMILES for N-[5-[[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]pentyl]-2,3-dihydroxybenzamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCCCCNC(=O)c1cccc(O)c1O)C1NNC(C)N21.

What is the InChIKey of N-[5-[[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]pentyl]-2,3-dihydroxybenzamide?

The InChIKey is LGNGOWRPHLSYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN6O5/c1-19-37-38-31-25(18-28(41)34-15-4-3-5-16-35-32(43)23-7-6-8-27(40)30(23)42)36-29(20-9-11-21(33)12-10-20)24-17-22(44-2)13-14-26(24)39(19)31/h6-14,17,19,25,31,37-38,40,42H,3-5,15-16,18H2,1-2H3,(H,34,41)(H,35,43).

What are the key properties of N-[5-[[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]pentyl]-2,3-dihydroxybenzamide?

N-[5-[[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]pentyl]-2,3-dihydroxybenzamide has a molecular weight of 621.14 g/mol, XLogP of 3.67, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[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]pentyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 123521071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).