tert-butyl N-[1-[7-(furan-2-ylmethyl)-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl]piperidin-3-yl]carbamate

C29H34N6O6 — CID 66753535

About tert-butyl N-[1-[7-(furan-2-ylmethyl)-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[7-(furan-2-ylmethyl)-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 66753535) has the molecular formula C29H34N6O6 and a molecular weight of 562.63 g/mol. Its IUPAC name is tert-butyl N-[1-[7-(furan-2-ylmethyl)-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[7-(furan-2-ylmethyl)-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 66753535
• Molecular Formula: C29H34N6O6
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.25
• IUPAC Name: tert-butyl N-[1-[7-(furan-2-ylmethyl)-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl]piperidin-3-yl]carbamate
• SMILES: Cn1c(=O)n(CC(=O)c2ccccc2)c(=O)c2c1nc(N1CCCC(NC(=O)OC(C)(C)C)C1)n2Cc1ccco1
• InChI: InChI=1S/C29H34N6O6/c1-29(2,3)41-27(38)30-20-12-8-14-33(16-20)26-31-24-23(34(26)17-21-13-9-15-40-21)25(37)35(28(39)32(24)4)18-22(36)19-10-6-5-7-11-19/h5-7,9-11,13,15,20H,8,12,14,16-18H2,1-4H3,(H,30,38)
• InChIKey: LXRSYECGYLOEDX-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 133.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[7-(furan-2-ylmethyl)-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[7-(furan-2-ylmethyl)-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl]piperidin-3-yl]carbamate (CID 66753535) is tert-butyl N-[1-[7-(furan-2-ylmethyl)-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[7-(furan-2-ylmethyl)-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[7-(furan-2-ylmethyl)-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl]piperidin-3-yl]carbamate is Cn1c(=O)n(CC(=O)c2ccccc2)c(=O)c2c1nc(N1CCCC(NC(=O)OC(C)(C)C)C1)n2Cc1ccco1.

What is the InChIKey of tert-butyl N-[1-[7-(furan-2-ylmethyl)-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl]piperidin-3-yl]carbamate?

The InChIKey is LXRSYECGYLOEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O6/c1-29(2,3)41-27(38)30-20-12-8-14-33(16-20)26-31-24-23(34(26)17-21-13-9-15-40-21)25(37)35(28(39)32(24)4)18-22(36)19-10-6-5-7-11-19/h5-7,9-11,13,15,20H,8,12,14,16-18H2,1-4H3,(H,30,38).

What are the key properties of tert-butyl N-[1-[7-(furan-2-ylmethyl)-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl]piperidin-3-yl]carbamate?

tert-butyl N-[1-[7-(furan-2-ylmethyl)-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 562.63 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[7-(furan-2-ylmethyl)-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 66753535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).