tert-butyl N-[1-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

C30H42N6O5 — CID 67041476

About tert-butyl N-[1-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 67041476) has the molecular formula C30H42N6O5 and a molecular weight of 566.70 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 67041476
• Molecular Formula: C30H42N6O5
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.32
• IUPAC Name: tert-butyl N-[1-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• SMILES: COc1ccc(CCn2c(=O)n(C)c(=O)c3c2nc(N2CCCC(NC(=O)OC(C)(C)C)C2)n3CC=C(C)C)cc1
• InChI: InChI=1S/C30H42N6O5/c1-20(2)14-17-35-24-25(32-27(35)34-16-8-9-22(19-34)31-28(38)41-30(3,4)5)36(29(39)33(6)26(24)37)18-15-21-10-12-23(40-7)13-11-21/h10-14,22H,8-9,15-19H2,1-7H3,(H,31,38)
• InChIKey: GAFHTHIEYSJDOG-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 112.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	3.61
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-[2-(4-methoxyphenyl)ethyl]-1-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 67041476) is tert-butyl N-[1-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is COc1ccc(CCn2c(=O)n(C)c(=O)c3c2nc(N2CCCC(NC(=O)OC(C)(C)C)C2)n3CC=C(C)C)cc1.

What is the InChIKey of tert-butyl N-[1-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The InChIKey is GAFHTHIEYSJDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O5/c1-20(2)14-17-35-24-25(32-27(35)34-16-8-9-22(19-34)31-28(38)41-30(3,4)5)36(29(39)33(6)26(24)37)18-15-21-10-12-23(40-7)13-11-21/h10-14,22H,8-9,15-19H2,1-7H3,(H,31,38).

What are the key properties of tert-butyl N-[1-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

tert-butyl N-[1-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 566.70 g/mol, XLogP of 3.61, 8 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-[2-(4-methoxyphenyl)ethyl]-1-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 67041476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).