tert-butyl 4-[3-cyano-6-[methoxy(methyl)carbamoyl]-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-1-carboxylate

C22H28N6O5 — CID 150005948

About tert-butyl 4-[3-cyano-6-[methoxy(methyl)carbamoyl]-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[3-cyano-6-[methoxy(methyl)carbamoyl]-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-1-carboxylate (PubChem CID 150005948) has the molecular formula C22H28N6O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is tert-butyl 4-[3-cyano-6-[methoxy(methyl)carbamoyl]-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-cyano-6-[methoxy(methyl)carbamoyl]-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-1-carboxylate
• PubChem CID: 150005948
• Molecular Formula: C22H28N6O5
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.21
• IUPAC Name: tert-butyl 4-[3-cyano-6-[methoxy(methyl)carbamoyl]-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-1-carboxylate
• SMILES: CON(C)C(=O)c1ccc2c(n1)c(N1CCN(C(=O)OC(C)(C)C)CC1)c(C#N)c(=O)n2C
• InChI: InChI=1S/C22H28N6O5/c1-22(2,3)33-21(31)28-11-9-27(10-12-28)18-14(13-23)19(29)25(4)16-8-7-15(24-17(16)18)20(30)26(5)32-6/h7-8H,9-12H2,1-6H3
• InChIKey: DCGXLKJVYVHGSN-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 121.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-cyano-6-[methoxy(methyl)carbamoyl]-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-cyano-6-[methoxy(methyl)carbamoyl]-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-1-carboxylate (CID 150005948) is tert-butyl 4-[3-cyano-6-[methoxy(methyl)carbamoyl]-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-cyano-6-[methoxy(methyl)carbamoyl]-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-cyano-6-[methoxy(methyl)carbamoyl]-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-1-carboxylate is CON(C)C(=O)c1ccc2c(n1)c(N1CCN(C(=O)OC(C)(C)C)CC1)c(C#N)c(=O)n2C.

What is the InChIKey of tert-butyl 4-[3-cyano-6-[methoxy(methyl)carbamoyl]-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-1-carboxylate?

The InChIKey is DCGXLKJVYVHGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O5/c1-22(2,3)33-21(31)28-11-9-27(10-12-28)18-14(13-23)19(29)25(4)16-8-7-15(24-17(16)18)20(30)26(5)32-6/h7-8H,9-12H2,1-6H3.

What are the key properties of tert-butyl 4-[3-cyano-6-[methoxy(methyl)carbamoyl]-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[3-cyano-6-[methoxy(methyl)carbamoyl]-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 456.50 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-cyano-6-[methoxy(methyl)carbamoyl]-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 150005948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).