tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)purin-8-yl]piperidin-3-yl]carbamate

C27H41N7O5 — CID 66754573

About tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)purin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)purin-8-yl]piperidin-3-yl]carbamate (PubChem CID 66754573) has the molecular formula C27H41N7O5 and a molecular weight of 543.67 g/mol. Its IUPAC name is tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)purin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)purin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 66754573
• Molecular Formula: C27H41N7O5
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.32
• IUPAC Name: tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)purin-8-yl]piperidin-3-yl]carbamate
• SMILES: CC(C)=CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(CC(=O)N1CCCC1)c(=O)n2C
• InChI: InChI=1S/C27H41N7O5/c1-18(2)11-15-33-21-22(30(6)26(38)34(23(21)36)17-20(35)31-12-7-8-13-31)29-24(33)32-14-9-10-19(16-32)28-25(37)39-27(3,4)5/h11,19H,7-10,12-17H2,1-6H3,(H,28,37)
• InChIKey: HKRFHNFHWBPSDR-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 123.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)purin-8-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)purin-8-yl]piperidin-3-yl]carbamate (CID 66754573) is tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)purin-8-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)purin-8-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)purin-8-yl]piperidin-3-yl]carbamate is CC(C)=CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(CC(=O)N1CCCC1)c(=O)n2C.

What is the InChIKey of tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)purin-8-yl]piperidin-3-yl]carbamate?

The InChIKey is HKRFHNFHWBPSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N7O5/c1-18(2)11-15-33-21-22(30(6)26(38)34(23(21)36)17-20(35)31-12-7-8-13-31)29-24(33)32-14-9-10-19(16-32)28-25(37)39-27(3,4)5/h11,19H,7-10,12-17H2,1-6H3,(H,28,37).

What are the key properties of tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)purin-8-yl]piperidin-3-yl]carbamate?

tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)purin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 543.67 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)purin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 66754573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).