tert-butyl N-[3-[[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-(3,4-dichlorobenzoyl)amino]propyl]carbamate

C32H37Cl3N6O4 — CID 68891934

About tert-butyl N-[3-[[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-(3,4-dichlorobenzoyl)amino]propyl]carbamate

tert-butyl N-[3-[[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-(3,4-dichlorobenzoyl)amino]propyl]carbamate (PubChem CID 68891934) has the molecular formula C32H37Cl3N6O4 and a molecular weight of 676.05 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-(3,4-dichlorobenzoyl)amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-(3,4-dichlorobenzoyl)amino]propyl]carbamate
• PubChem CID: 68891934
• Molecular Formula: C32H37Cl3N6O4
• Molecular Weight: 676.05 g/mol
• Exact Mass: 674.19
• IUPAC Name: tert-butyl N-[3-[[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-(3,4-dichlorobenzoyl)amino]propyl]carbamate
• SMILES: Cc1nn2c(=O)n(Cc3ccccc3)c(C(C(C)C)N(CCCNC(=O)OC(C)(C)C)C(=O)c3ccc(Cl)c(Cl)c3)nc2c1Cl
• InChI: InChI=1S/C32H37Cl3N6O4/c1-19(2)26(28-37-27-25(35)20(3)38-41(27)31(44)40(28)18-21-11-8-7-9-12-21)39(16-10-15-36-30(43)45-32(4,5)6)29(42)22-13-14-23(33)24(34)17-22/h7-9,11-14,17,19,26H,10,15-16,18H2,1-6H3,(H,36,43)
• InChIKey: DYHBRGMPUNBKQM-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 110.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.05
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-(3,4-dichlorobenzoyl)amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-(3,4-dichlorobenzoyl)amino]propyl]carbamate (CID 68891934) is tert-butyl N-[3-[[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-(3,4-dichlorobenzoyl)amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-(3,4-dichlorobenzoyl)amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-(3,4-dichlorobenzoyl)amino]propyl]carbamate is Cc1nn2c(=O)n(Cc3ccccc3)c(C(C(C)C)N(CCCNC(=O)OC(C)(C)C)C(=O)c3ccc(Cl)c(Cl)c3)nc2c1Cl.

What is the InChIKey of tert-butyl N-[3-[[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-(3,4-dichlorobenzoyl)amino]propyl]carbamate?

The InChIKey is DYHBRGMPUNBKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl3N6O4/c1-19(2)26(28-37-27-25(35)20(3)38-41(27)31(44)40(28)18-21-11-8-7-9-12-21)39(16-10-15-36-30(43)45-32(4,5)6)29(42)22-13-14-23(33)24(34)17-22/h7-9,11-14,17,19,26H,10,15-16,18H2,1-6H3,(H,36,43).

What are the key properties of tert-butyl N-[3-[[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-(3,4-dichlorobenzoyl)amino]propyl]carbamate?

tert-butyl N-[3-[[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-(3,4-dichlorobenzoyl)amino]propyl]carbamate has a molecular weight of 676.05 g/mol, XLogP of 6.96, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-(3,4-dichlorobenzoyl)amino]propyl]carbamate is sourced from PubChem (CID 68891934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).