N-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenyl]acetamide

C26H33N7O4 — CID 57499111

IUPACN-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)Cn2c(=O)c3c(nc(N4CCCC(N)C4)n3CC=C(C)C)n(C)c2=O)c1
InChIInChI=1S/C26H33N7O4/c1-16(2)10-12-32-22-23(29-25(32)31-11-6-8-19(27)14-31)30(4)26(37)33(24(22)36)15-21(35)18-7-5-9-20(13-18)28-17(3)34/h5,7,9-10,13,19H,6,8,11-12,14-15,27H2,1-4H3,(H,28,34)
InChIKeyGYSHOZGNTQFJIB-UHFFFAOYSA-N
MW507.60 g/mol
LogP1.63
Rot. Bonds7

About N-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenyl]acetamide

N-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenyl]acetamide (PubChem CID 57499111) has the molecular formula C26H33N7O4 and a molecular weight of 507.60 g/mol. Its IUPAC name is N-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenyl]acetamide
PubChem CID57499111
Molecular FormulaC26H33N7O4
Molecular Weight507.60 g/mol
Exact Mass507.26
IUPAC NameN-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)Cn2c(=O)c3c(nc(N4CCCC(N)C4)n3CC=C(C)C)n(C)c2=O)c1
InChIInChI=1S/C26H33N7O4/c1-16(2)10-12-32-22-23(29-25(32)31-11-6-8-19(27)14-31)30(4)26(37)33(24(22)36)15-21(35)18-7-5-9-20(13-18)28-17(3)34/h5,7,9-10,13,19H,6,8,11-12,14-15,27H2,1-4H3,(H,28,34)
InChIKeyGYSHOZGNTQFJIB-UHFFFAOYSA-N
XLogP1.63
TPSA137.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenyl]acetamide?
The IUPAC name of N-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenyl]acetamide (CID 57499111) is N-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenyl]acetamide?
The canonical SMILES for N-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenyl]acetamide is CC(=O)Nc1cccc(C(=O)Cn2c(=O)c3c(nc(N4CCCC(N)C4)n3CC=C(C)C)n(C)c2=O)c1.
What is the InChIKey of N-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenyl]acetamide?
The InChIKey is GYSHOZGNTQFJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O4/c1-16(2)10-12-32-22-23(29-25(32)31-11-6-8-19(27)14-31)30(4)26(37)33(24(22)36)15-21(35)18-7-5-9-20(13-18)28-17(3)34/h5,7,9-10,13,19H,6,8,11-12,14-15,27H2,1-4H3,(H,28,34).
What are the key properties of N-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenyl]acetamide?
N-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenyl]acetamide has a molecular weight of 507.60 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenyl]acetamide is sourced from PubChem (CID 57499111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).