dimethyl 6-amino-5-cyano-1-(5-methoxycarbonyl-2-methyl-1,3-benzoxazol-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

C26H22N4O7 — CID 168645630

About dimethyl 6-amino-5-cyano-1-(5-methoxycarbonyl-2-methyl-1,3-benzoxazol-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-(5-methoxycarbonyl-2-methyl-1,3-benzoxazol-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168645630) has the molecular formula C26H22N4O7 and a molecular weight of 502.48 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-(5-methoxycarbonyl-2-methyl-1,3-benzoxazol-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 6-amino-5-cyano-1-(5-methoxycarbonyl-2-methyl-1,3-benzoxazol-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
• PubChem CID: 168645630
• Molecular Formula: C26H22N4O7
• Molecular Weight: 502.48 g/mol
• Exact Mass: 502.15
• IUPAC Name: dimethyl 6-amino-5-cyano-1-(5-methoxycarbonyl-2-methyl-1,3-benzoxazol-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)OC)cc3nc(C)oc23)C(N)=C(C#N)C1c1ccccc1
• InChI: InChI=1S/C26H22N4O7/c1-13-29-17-10-15(24(31)34-2)11-18(22(17)37-13)30-21(26(33)36-4)20(25(32)35-3)19(16(12-27)23(30)28)14-8-6-5-7-9-14/h5-11,19H,28H2,1-4H3
• InChIKey: BEWWJQBFLXFOSP-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 157.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.48
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-(5-methoxycarbonyl-2-methyl-1,3-benzoxazol-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The IUPAC name of dimethyl 6-amino-5-cyano-1-(5-methoxycarbonyl-2-methyl-1,3-benzoxazol-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168645630) is dimethyl 6-amino-5-cyano-1-(5-methoxycarbonyl-2-methyl-1,3-benzoxazol-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.

What is the SMILES notation for dimethyl 6-amino-5-cyano-1-(5-methoxycarbonyl-2-methyl-1,3-benzoxazol-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The canonical SMILES for dimethyl 6-amino-5-cyano-1-(5-methoxycarbonyl-2-methyl-1,3-benzoxazol-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)OC)cc3nc(C)oc23)C(N)=C(C#N)C1c1ccccc1.

What is the InChIKey of dimethyl 6-amino-5-cyano-1-(5-methoxycarbonyl-2-methyl-1,3-benzoxazol-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The InChIKey is BEWWJQBFLXFOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O7/c1-13-29-17-10-15(24(31)34-2)11-18(22(17)37-13)30-21(26(33)36-4)20(25(32)35-3)19(16(12-27)23(30)28)14-8-6-5-7-9-14/h5-11,19H,28H2,1-4H3.

What are the key properties of dimethyl 6-amino-5-cyano-1-(5-methoxycarbonyl-2-methyl-1,3-benzoxazol-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?

dimethyl 6-amino-5-cyano-1-(5-methoxycarbonyl-2-methyl-1,3-benzoxazol-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 502.48 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 6-amino-5-cyano-1-(5-methoxycarbonyl-2-methyl-1,3-benzoxazol-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168645630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).