tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(4-cyanoisoquinolin-1-yl)methyl]-2,6-dioxo-3-phenylpurin-8-yl]piperidin-3-yl]carbamate

C36H36N8O4 — CID 11193052

About tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(4-cyanoisoquinolin-1-yl)methyl]-2,6-dioxo-3-phenylpurin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(4-cyanoisoquinolin-1-yl)methyl]-2,6-dioxo-3-phenylpurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 11193052) has the molecular formula C36H36N8O4 and a molecular weight of 644.74 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(4-cyanoisoquinolin-1-yl)methyl]-2,6-dioxo-3-phenylpurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(4-cyanoisoquinolin-1-yl)methyl]-2,6-dioxo-3-phenylpurin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 11193052
• Molecular Formula: C36H36N8O4
• Molecular Weight: 644.74 g/mol
• Exact Mass: 644.29
• IUPAC Name: tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(4-cyanoisoquinolin-1-yl)methyl]-2,6-dioxo-3-phenylpurin-8-yl]piperidin-3-yl]carbamate
• SMILES: CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1ncc(C#N)c3ccccc13)c(=O)n2-c1ccccc1
• InChI: InChI=1S/C36H36N8O4/c1-5-6-19-42-30-31(40-33(42)41-18-12-13-25(22-41)39-34(46)48-36(2,3)4)44(26-14-8-7-9-15-26)35(47)43(32(30)45)23-29-28-17-11-10-16-27(28)24(20-37)21-38-29/h7-11,14-17,21,25H,12-13,18-19,22-23H2,1-4H3,(H,39,46)/t25-/m1/s1
• InChIKey: WTPPDRBPJXGCKD-RUZDIDTESA-N
• XLogP: 4.33
• TPSA: 140.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.74
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(4-cyanoisoquinolin-1-yl)methyl]-2,6-dioxo-3-phenylpurin-8-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(4-cyanoisoquinolin-1-yl)methyl]-2,6-dioxo-3-phenylpurin-8-yl]piperidin-3-yl]carbamate (CID 11193052) is tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(4-cyanoisoquinolin-1-yl)methyl]-2,6-dioxo-3-phenylpurin-8-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(4-cyanoisoquinolin-1-yl)methyl]-2,6-dioxo-3-phenylpurin-8-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(4-cyanoisoquinolin-1-yl)methyl]-2,6-dioxo-3-phenylpurin-8-yl]piperidin-3-yl]carbamate is CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1ncc(C#N)c3ccccc13)c(=O)n2-c1ccccc1.

What is the InChIKey of tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(4-cyanoisoquinolin-1-yl)methyl]-2,6-dioxo-3-phenylpurin-8-yl]piperidin-3-yl]carbamate?

The InChIKey is WTPPDRBPJXGCKD-RUZDIDTESA-N. The full InChI is InChI=1S/C36H36N8O4/c1-5-6-19-42-30-31(40-33(42)41-18-12-13-25(22-41)39-34(46)48-36(2,3)4)44(26-14-8-7-9-15-26)35(47)43(32(30)45)23-29-28-17-11-10-16-27(28)24(20-37)21-38-29/h7-11,14-17,21,25H,12-13,18-19,22-23H2,1-4H3,(H,39,46)/t25-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(4-cyanoisoquinolin-1-yl)methyl]-2,6-dioxo-3-phenylpurin-8-yl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(4-cyanoisoquinolin-1-yl)methyl]-2,6-dioxo-3-phenylpurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 644.74 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(4-cyanoisoquinolin-1-yl)methyl]-2,6-dioxo-3-phenylpurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 11193052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).