[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate

C33H38N4O4 — CID 2456506

About [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate

[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 2456506) has the molecular formula C33H38N4O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
• PubChem CID: 2456506
• Molecular Formula: C33H38N4O4
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.29
• IUPAC Name: [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
• SMILES: CCC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)O[C@@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2C1
• InChI: InChI=1S/C33H38N4O4/c1-7-33(4,5)22-17-18-27-25(19-22)28(24-15-11-12-16-26(24)34-27)32(40)41-21(3)30(38)35-29-20(2)36(6)37(31(29)39)23-13-9-8-10-14-23/h8-16,21-22H,7,17-19H2,1-6H3,(H,35,38)/t21-,22-/m0/s1
• InChIKey: LIDHPMMQNOMAQL-VXKWHMMOSA-N
• XLogP: 5.76
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate?

The IUPAC name of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 2456506) is [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate.

What is the SMILES notation for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate?

The canonical SMILES for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate is CCC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)O[C@@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2C1.

What is the InChIKey of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate?

The InChIKey is LIDHPMMQNOMAQL-VXKWHMMOSA-N. The full InChI is InChI=1S/C33H38N4O4/c1-7-33(4,5)22-17-18-27-25(19-22)28(24-15-11-12-16-26(24)34-27)32(40)41-21(3)30(38)35-29-20(2)36(6)37(31(29)39)23-13-9-8-10-14-23/h8-16,21-22H,7,17-19H2,1-6H3,(H,35,38)/t21-,22-/m0/s1.

What are the key properties of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate?

[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 554.69 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 2456506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).