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

C32H40N8O4 — CID 66754385

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

tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2,3,8-trimethylquinoxalin-6-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate (PubChem CID 66754385) has the molecular formula C32H40N8O4 and a molecular weight of 600.72 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2,3,8-trimethylquinoxalin-6-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2,3,8-trimethylquinoxalin-6-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 66754385
• Molecular Formula: C32H40N8O4
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.32
• IUPAC Name: tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2,3,8-trimethylquinoxalin-6-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate
• SMILES: CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1cc(C)c3nc(C)c(C)nc3c1)c(=O)n2C
• InChI: InChI=1S/C32H40N8O4/c1-9-10-14-39-26-27(36-29(39)38-13-11-12-23(18-38)35-30(42)44-32(5,6)7)37(8)31(43)40(28(26)41)17-22-15-19(2)25-24(16-22)33-20(3)21(4)34-25/h15-16,23H,11-14,17-18H2,1-8H3,(H,35,42)/t23-/m1/s1
• InChIKey: PFLIASKOAMFISZ-HSZRJFAPSA-N
• XLogP: 3.33
• TPSA: 129.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	3.33
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-3-methyl-2,6-dioxo-1-[(2,3,8-trimethylquinoxalin-6-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2,3,8-trimethylquinoxalin-6-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate (CID 66754385) is tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2,3,8-trimethylquinoxalin-6-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2,3,8-trimethylquinoxalin-6-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate is CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1cc(C)c3nc(C)c(C)nc3c1)c(=O)n2C.

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

The InChIKey is PFLIASKOAMFISZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H40N8O4/c1-9-10-14-39-26-27(36-29(39)38-13-11-12-23(18-38)35-30(42)44-32(5,6)7)37(8)31(43)40(28(26)41)17-22-15-19(2)25-24(16-22)33-20(3)21(4)34-25/h15-16,23H,11-14,17-18H2,1-8H3,(H,35,42)/t23-/m1/s1.

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

tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2,3,8-trimethylquinoxalin-6-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 600.72 g/mol, XLogP of 3.33, 5 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-3-methyl-2,6-dioxo-1-[(2,3,8-trimethylquinoxalin-6-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 66754385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).