methyl 2-[(1S,7S)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-4-oxobutanoate

C22H19N5O5 — CID 91272178

About methyl 2-[(1S,7S)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-4-oxobutanoate

methyl 2-[(1S,7S)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-4-oxobutanoate (PubChem CID 91272178) has the molecular formula C22H19N5O5 and a molecular weight of 433.42 g/mol. Its IUPAC name is methyl 2-[(1S,7S)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl 2-[(1S,7S)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-4-oxobutanoate
• PubChem CID: 91272178
• Molecular Formula: C22H19N5O5
• Molecular Weight: 433.42 g/mol
• Exact Mass: 433.14
• IUPAC Name: methyl 2-[(1S,7S)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-4-oxobutanoate
• SMILES: COC(=O)C(CC=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3cnc(C#N)c4ccccc34)c(=O)n12
• InChI: InChI=1S/C22H19N5O5/c1-32-21(30)16(6-7-28)25-11-12-8-17(25)19-20(29)27(22(31)26(12)19)18-10-24-15(9-23)13-4-2-3-5-14(13)18/h2-5,7,10,12,16-17,29H,6,8,11H2,1H3/t12-,16?,17-/m0/s1
• InChIKey: KMYXKBKFAAMVHK-VUOHQMJNSA-N
• XLogP: 1.20
• TPSA: 130.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.42
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,7S)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-4-oxobutanoate?

The IUPAC name of methyl 2-[(1S,7S)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-4-oxobutanoate (CID 91272178) is methyl 2-[(1S,7S)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-4-oxobutanoate.

What is the SMILES notation for methyl 2-[(1S,7S)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-4-oxobutanoate?

The canonical SMILES for methyl 2-[(1S,7S)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-4-oxobutanoate is COC(=O)C(CC=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3cnc(C#N)c4ccccc34)c(=O)n12.

What is the InChIKey of methyl 2-[(1S,7S)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-4-oxobutanoate?

The InChIKey is KMYXKBKFAAMVHK-VUOHQMJNSA-N. The full InChI is InChI=1S/C22H19N5O5/c1-32-21(30)16(6-7-28)25-11-12-8-17(25)19-20(29)27(22(31)26(12)19)18-10-24-15(9-23)13-4-2-3-5-14(13)18/h2-5,7,10,12,16-17,29H,6,8,11H2,1H3/t12-,16?,17-/m0/s1.

What are the key properties of methyl 2-[(1S,7S)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-4-oxobutanoate?

methyl 2-[(1S,7S)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-4-oxobutanoate has a molecular weight of 433.42 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,7S)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-4-oxobutanoate is sourced from PubChem (CID 91272178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).