N-(4-acetamidobutyl)-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]acetamide

C26H33ClN6O3 — CID 78051359

About N-(4-acetamidobutyl)-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]acetamide

N-(4-acetamidobutyl)-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]acetamide (PubChem CID 78051359) has the molecular formula C26H33ClN6O3 and a molecular weight of 513.04 g/mol. Its IUPAC name is N-(4-acetamidobutyl)-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]acetamide.

Molecular Properties

• Compound Name: N-(4-acetamidobutyl)-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]acetamide
• PubChem CID: 78051359
• Molecular Formula: C26H33ClN6O3
• Molecular Weight: 513.04 g/mol
• Exact Mass: 512.23
• IUPAC Name: N-(4-acetamidobutyl)-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]acetamide
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCCCNC(C)=O)C1NNC(C)N21
• InChI: InChI=1S/C26H33ClN6O3/c1-16-31-32-26-22(15-24(35)29-13-5-4-12-28-17(2)34)30-25(18-6-8-19(27)9-7-18)21-14-20(36-3)10-11-23(21)33(16)26/h6-11,14,16,22,26,31-32H,4-5,12-13,15H2,1-3H3,(H,28,34)(H,29,35)
• InChIKey: OEHDBGQLCMJEMH-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 107.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.04
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidobutyl)-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]acetamide?

The IUPAC name of N-(4-acetamidobutyl)-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]acetamide (CID 78051359) is N-(4-acetamidobutyl)-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]acetamide.

What is the SMILES notation for N-(4-acetamidobutyl)-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]acetamide?

The canonical SMILES for N-(4-acetamidobutyl)-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]acetamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCCCNC(C)=O)C1NNC(C)N21.

What is the InChIKey of N-(4-acetamidobutyl)-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]acetamide?

The InChIKey is OEHDBGQLCMJEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O3/c1-16-31-32-26-22(15-24(35)29-13-5-4-12-28-17(2)34)30-25(18-6-8-19(27)9-7-18)21-14-20(36-3)10-11-23(21)33(16)26/h6-11,14,16,22,26,31-32H,4-5,12-13,15H2,1-3H3,(H,28,34)(H,29,35).

What are the key properties of N-(4-acetamidobutyl)-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]acetamide?

N-(4-acetamidobutyl)-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]acetamide has a molecular weight of 513.04 g/mol, XLogP of 2.58, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetamidobutyl)-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]acetamide is sourced from PubChem (CID 78051359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).