(2,4-dimethylphenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate

C33H36N6O4 — CID 134249145

About (2,4-dimethylphenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate

(2,4-dimethylphenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate (PubChem CID 134249145) has the molecular formula C33H36N6O4 and a molecular weight of 580.69 g/mol. Its IUPAC name is (2,4-dimethylphenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: (2,4-dimethylphenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate
• PubChem CID: 134249145
• Molecular Formula: C33H36N6O4
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.28
• IUPAC Name: (2,4-dimethylphenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate
• SMILES: COc1ncc(-c2cc(-c3ncc(CN4CCN(C(C)C)CC4)o3)c3cn[nH]c3c2)cc1C(=O)Oc1ccc(C)cc1C
• InChI: InChI=1S/C33H36N6O4/c1-20(2)39-10-8-38(9-11-39)19-25-17-35-32(42-25)26-13-23(15-29-28(26)18-36-37-29)24-14-27(31(41-5)34-16-24)33(40)43-30-7-6-21(3)12-22(30)4/h6-7,12-18,20H,8-11,19H2,1-5H3,(H,36,37)
• InChIKey: DOEYFLZJSPVJQG-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 109.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate?

The IUPAC name of (2,4-dimethylphenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate (CID 134249145) is (2,4-dimethylphenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate.

What is the SMILES notation for (2,4-dimethylphenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate?

The canonical SMILES for (2,4-dimethylphenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate is COc1ncc(-c2cc(-c3ncc(CN4CCN(C(C)C)CC4)o3)c3cn[nH]c3c2)cc1C(=O)Oc1ccc(C)cc1C.

What is the InChIKey of (2,4-dimethylphenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate?

The InChIKey is DOEYFLZJSPVJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O4/c1-20(2)39-10-8-38(9-11-39)19-25-17-35-32(42-25)26-13-23(15-29-28(26)18-36-37-29)24-14-27(31(41-5)34-16-24)33(40)43-30-7-6-21(3)12-22(30)4/h6-7,12-18,20H,8-11,19H2,1-5H3,(H,36,37).

What are the key properties of (2,4-dimethylphenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate?

(2,4-dimethylphenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate has a molecular weight of 580.69 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-dimethylphenyl) 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate is sourced from PubChem (CID 134249145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).