N-[[1-[[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidin-4-yl]methyl]acetamide

C26H36N6O3 — CID 55842482

IUPACN-[[1-[[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidin-4-yl]methyl]acetamide
SMILESCC(=O)NCC1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2CCC(C)C)CC1
InChIInChI=1S/C26H36N6O3/c1-18(2)9-14-31-22(17-30-12-10-20(11-13-30)15-27-19(3)33)28-24-23(31)25(34)29-26(35)32(24)16-21-7-5-4-6-8-21/h4-8,18,20H,9-17H2,1-3H3,(H,27,33)(H,29,34,35)
InChIKeyMYZLAQYKDVLVSX-UHFFFAOYSA-N
MW480.61 g/mol
LogP2.33
Rot. Bonds9

About N-[[1-[[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidin-4-yl]methyl]acetamide

N-[[1-[[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidin-4-yl]methyl]acetamide (PubChem CID 55842482) has the molecular formula C26H36N6O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[[1-[[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-[[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidin-4-yl]methyl]acetamide
PubChem CID55842482
Molecular FormulaC26H36N6O3
Molecular Weight480.61 g/mol
Exact Mass480.28
IUPAC NameN-[[1-[[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidin-4-yl]methyl]acetamide
SMILESCC(=O)NCC1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2CCC(C)C)CC1
InChIInChI=1S/C26H36N6O3/c1-18(2)9-14-31-22(17-30-12-10-20(11-13-30)15-27-19(3)33)28-24-23(31)25(34)29-26(35)32(24)16-21-7-5-4-6-8-21/h4-8,18,20H,9-17H2,1-3H3,(H,27,33)(H,29,34,35)
InChIKeyMYZLAQYKDVLVSX-UHFFFAOYSA-N
XLogP2.33
TPSA105.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidin-4-yl]methyl]acetamide?
The IUPAC name of N-[[1-[[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidin-4-yl]methyl]acetamide (CID 55842482) is N-[[1-[[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-[[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidin-4-yl]methyl]acetamide?
The canonical SMILES for N-[[1-[[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidin-4-yl]methyl]acetamide is CC(=O)NCC1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2CCC(C)C)CC1.
What is the InChIKey of N-[[1-[[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidin-4-yl]methyl]acetamide?
The InChIKey is MYZLAQYKDVLVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O3/c1-18(2)9-14-31-22(17-30-12-10-20(11-13-30)15-27-19(3)33)28-24-23(31)25(34)29-26(35)32(24)16-21-7-5-4-6-8-21/h4-8,18,20H,9-17H2,1-3H3,(H,27,33)(H,29,34,35).
What are the key properties of N-[[1-[[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidin-4-yl]methyl]acetamide?
N-[[1-[[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidin-4-yl]methyl]acetamide has a molecular weight of 480.61 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 55842482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).