methyl 2-[(1R)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-2-oxoacetate

C20H15N5O5 — CID 91104958

About methyl 2-[(1R)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-2-oxoacetate

methyl 2-[(1R)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-2-oxoacetate (PubChem CID 91104958) has the molecular formula C20H15N5O5 and a molecular weight of 405.37 g/mol. Its IUPAC name is methyl 2-[(1R)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: methyl 2-[(1R)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-2-oxoacetate
• PubChem CID: 91104958
• Molecular Formula: C20H15N5O5
• Molecular Weight: 405.37 g/mol
• Exact Mass: 405.11
• IUPAC Name: methyl 2-[(1R)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-2-oxoacetate
• SMILES: COC(=O)C(=O)N1C[C@H]2CC1c1c(O)n(-c3cnc(C#N)c4ccccc34)c(=O)n12
• InChI: InChI=1S/C20H15N5O5/c1-30-19(28)18(27)23-9-10-6-14(23)16-17(26)25(20(29)24(10)16)15-8-22-13(7-21)11-4-2-3-5-12(11)15/h2-5,8,10,14,26H,6,9H2,1H3/t10-,14?/m1/s1
• InChIKey: ZLXLMXBCHJNCGC-IAPIXIRKSA-N
• XLogP: 0.77
• TPSA: 130.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.37
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-2-oxoacetate?

The IUPAC name of methyl 2-[(1R)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-2-oxoacetate (CID 91104958) is methyl 2-[(1R)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-2-oxoacetate.

What is the SMILES notation for methyl 2-[(1R)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-2-oxoacetate?

The canonical SMILES for methyl 2-[(1R)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-2-oxoacetate is COC(=O)C(=O)N1C[C@H]2CC1c1c(O)n(-c3cnc(C#N)c4ccccc34)c(=O)n12.

What is the InChIKey of methyl 2-[(1R)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-2-oxoacetate?

The InChIKey is ZLXLMXBCHJNCGC-IAPIXIRKSA-N. The full InChI is InChI=1S/C20H15N5O5/c1-30-19(28)18(27)23-9-10-6-14(23)16-17(26)25(20(29)24(10)16)15-8-22-13(7-21)11-4-2-3-5-12(11)15/h2-5,8,10,14,26H,6,9H2,1H3/t10-,14?/m1/s1.

What are the key properties of methyl 2-[(1R)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-2-oxoacetate?

methyl 2-[(1R)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-2-oxoacetate has a molecular weight of 405.37 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-2-oxoacetate is sourced from PubChem (CID 91104958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).