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

C29H38N6O6 — CID 66723946

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

tert-butyl N-[1-[1-[2-(3-hydroxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 66723946) has the molecular formula C29H38N6O6 and a molecular weight of 566.66 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[2-(3-hydroxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[1-[2-(3-hydroxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 66723946
• Molecular Formula: C29H38N6O6
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.29
• IUPAC Name: tert-butyl N-[1-[1-[2-(3-hydroxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• SMILES: CC(C)=CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(CC(=O)c1cccc(O)c1)c(=O)n2C
• InChI: InChI=1S/C29H38N6O6/c1-18(2)12-14-34-23-24(31-26(34)33-13-8-10-20(16-33)30-27(39)41-29(3,4)5)32(6)28(40)35(25(23)38)17-22(37)19-9-7-11-21(36)15-19/h7,9,11-12,15,20,36H,8,10,13-14,16-17H2,1-6H3,(H,30,39)
• InChIKey: QHYSLXZYAJYAFJ-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 140.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[1-[2-(3-hydroxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[1-[2-(3-hydroxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 66723946) is tert-butyl N-[1-[1-[2-(3-hydroxyphenyl)-2-oxoethyl]-3-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-[1-[2-(3-hydroxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[1-[2-(3-hydroxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is CC(C)=CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(CC(=O)c1cccc(O)c1)c(=O)n2C.

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

The InChIKey is QHYSLXZYAJYAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O6/c1-18(2)12-14-34-23-24(31-26(34)33-13-8-10-20(16-33)30-27(39)41-29(3,4)5)32(6)28(40)35(25(23)38)17-22(37)19-9-7-11-21(36)15-19/h7,9,11-12,15,20,36H,8,10,13-14,16-17H2,1-6H3,(H,30,39).

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

tert-butyl N-[1-[1-[2-(3-hydroxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 566.66 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[1-[2-(3-hydroxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 66723946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).