2-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]acetaldehyde

C26H33N7O4 — CID 175241412

IUPAC2-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]acetaldehyde
SMILESCC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC(=O)c1cccc(NCC=O)c1)c(=O)n2C
InChIInChI=1S/C26H33N7O4/c1-17(2)9-12-32-22-23(29-25(32)31-11-5-7-19(27)15-31)30(3)26(37)33(24(22)36)16-21(35)18-6-4-8-20(14-18)28-10-13-34/h4,6,8-9,13-14,19,28H,5,7,10-12,15-16,27H2,1-3H3
InChIKeyDLXQGWLXZUBWOV-UHFFFAOYSA-N
MW507.60 g/mol
LogP1.28
Rot. Bonds9

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

2-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]acetaldehyde (PubChem CID 175241412) has the molecular formula C26H33N7O4 and a molecular weight of 507.60 g/mol. Its IUPAC name is 2-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]acetaldehyde.

Molecular Properties

Compound Name2-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]acetaldehyde
PubChem CID175241412
Molecular FormulaC26H33N7O4
Molecular Weight507.60 g/mol
Exact Mass507.26
IUPAC Name2-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]acetaldehyde
SMILESCC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC(=O)c1cccc(NCC=O)c1)c(=O)n2C
InChIInChI=1S/C26H33N7O4/c1-17(2)9-12-32-22-23(29-25(32)31-11-5-7-19(27)15-31)30(3)26(37)33(24(22)36)16-21(35)18-6-4-8-20(14-18)28-10-13-34/h4,6,8-9,13-14,19,28H,5,7,10-12,15-16,27H2,1-3H3
InChIKeyDLXQGWLXZUBWOV-UHFFFAOYSA-N
XLogP1.28
TPSA137.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.60
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]acetaldehyde?
The IUPAC name of 2-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]acetaldehyde (CID 175241412) is 2-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]acetaldehyde.
What is the SMILES notation for 2-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]acetaldehyde?
The canonical SMILES for 2-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]acetaldehyde is CC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC(=O)c1cccc(NCC=O)c1)c(=O)n2C.
What is the InChIKey of 2-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]acetaldehyde?
The InChIKey is DLXQGWLXZUBWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O4/c1-17(2)9-12-32-22-23(29-25(32)31-11-5-7-19(27)15-31)30(3)26(37)33(24(22)36)16-21(35)18-6-4-8-20(14-18)28-10-13-34/h4,6,8-9,13-14,19,28H,5,7,10-12,15-16,27H2,1-3H3.
What are the key properties of 2-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]acetaldehyde?
2-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]acetaldehyde has a molecular weight of 507.60 g/mol, XLogP of 1.28, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]acetaldehyde is sourced from PubChem (CID 175241412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).