but-3-ynyl (7R)-5-hydroxy-4-(1-isocyanoisoquinolin-4-yl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate

C22H17N5O4 — CID 91331453

About but-3-ynyl (7R)-5-hydroxy-4-(1-isocyanoisoquinolin-4-yl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate

but-3-ynyl (7R)-5-hydroxy-4-(1-isocyanoisoquinolin-4-yl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate (PubChem CID 91331453) has the molecular formula C22H17N5O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is but-3-ynyl (7R)-5-hydroxy-4-(1-isocyanoisoquinolin-4-yl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate.

Molecular Properties

• Compound Name: but-3-ynyl (7R)-5-hydroxy-4-(1-isocyanoisoquinolin-4-yl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
• PubChem CID: 91331453
• Molecular Formula: C22H17N5O4
• Molecular Weight: 415.41 g/mol
• Exact Mass: 415.13
• IUPAC Name: but-3-ynyl (7R)-5-hydroxy-4-(1-isocyanoisoquinolin-4-yl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
• SMILES: [C-]#[N+]c1ncc(-n2c(O)c3n(c2=O)C2C[C@H]3N(C(=O)OCCC#C)C2)c2ccccc12
• InChI: InChI=1S/C22H17N5O4/c1-3-4-9-31-22(30)25-12-13-10-16(25)18-20(28)27(21(29)26(13)18)17-11-24-19(23-2)15-8-6-5-7-14(15)17/h1,5-8,11,13,16,28H,4,9-10,12H2/t13?,16-/m1/s1
• InChIKey: LUFJAVYHXPEEKT-FQNRMIAFSA-N
• XLogP: 2.90
• TPSA: 93.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.41
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-3-ynyl (7R)-5-hydroxy-4-(1-isocyanoisoquinolin-4-yl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate?

The IUPAC name of but-3-ynyl (7R)-5-hydroxy-4-(1-isocyanoisoquinolin-4-yl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate (CID 91331453) is but-3-ynyl (7R)-5-hydroxy-4-(1-isocyanoisoquinolin-4-yl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate.

What is the SMILES notation for but-3-ynyl (7R)-5-hydroxy-4-(1-isocyanoisoquinolin-4-yl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate?

The canonical SMILES for but-3-ynyl (7R)-5-hydroxy-4-(1-isocyanoisoquinolin-4-yl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate is [C-]#[N+]c1ncc(-n2c(O)c3n(c2=O)C2C[C@H]3N(C(=O)OCCC#C)C2)c2ccccc12.

What is the InChIKey of but-3-ynyl (7R)-5-hydroxy-4-(1-isocyanoisoquinolin-4-yl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate?

The InChIKey is LUFJAVYHXPEEKT-FQNRMIAFSA-N. The full InChI is InChI=1S/C22H17N5O4/c1-3-4-9-31-22(30)25-12-13-10-16(25)18-20(28)27(21(29)26(13)18)17-11-24-19(23-2)15-8-6-5-7-14(15)17/h1,5-8,11,13,16,28H,4,9-10,12H2/t13?,16-/m1/s1.

What are the key properties of but-3-ynyl (7R)-5-hydroxy-4-(1-isocyanoisoquinolin-4-yl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate?

but-3-ynyl (7R)-5-hydroxy-4-(1-isocyanoisoquinolin-4-yl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate has a molecular weight of 415.41 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-ynyl (7R)-5-hydroxy-4-(1-isocyanoisoquinolin-4-yl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate is sourced from PubChem (CID 91331453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).