8-(3-aminopiperidin-1-yl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione

C25H32N6O4 — CID 57499054

IUPAC8-(3-aminopiperidin-1-yl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILESCOc1ccc(C(=O)Cn2c(=O)c3c(nc(N4CCCC(N)C4)n3CC=C(C)C)n(C)c2=O)cc1
InChIInChI=1S/C25H32N6O4/c1-16(2)11-13-30-21-22(27-24(30)29-12-5-6-18(26)14-29)28(3)25(34)31(23(21)33)15-20(32)17-7-9-19(35-4)10-8-17/h7-11,18H,5-6,12-15,26H2,1-4H3
InChIKeyIAQGTLKIIBBKOB-UHFFFAOYSA-N
MW480.57 g/mol
LogP1.68
Rot. Bonds7

About 8-(3-aminopiperidin-1-yl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione

8-(3-aminopiperidin-1-yl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione (PubChem CID 57499054) has the molecular formula C25H32N6O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
PubChem CID57499054
Molecular FormulaC25H32N6O4
Molecular Weight480.57 g/mol
Exact Mass480.25
IUPAC Name8-(3-aminopiperidin-1-yl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILESCOc1ccc(C(=O)Cn2c(=O)c3c(nc(N4CCCC(N)C4)n3CC=C(C)C)n(C)c2=O)cc1
InChIInChI=1S/C25H32N6O4/c1-16(2)11-13-30-21-22(27-24(30)29-12-5-6-18(26)14-29)28(3)25(34)31(23(21)33)15-20(32)17-7-9-19(35-4)10-8-17/h7-11,18H,5-6,12-15,26H2,1-4H3
InChIKeyIAQGTLKIIBBKOB-UHFFFAOYSA-N
XLogP1.68
TPSA117.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione (CID 57499054) is 8-(3-aminopiperidin-1-yl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione is COc1ccc(C(=O)Cn2c(=O)c3c(nc(N4CCCC(N)C4)n3CC=C(C)C)n(C)c2=O)cc1.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The InChIKey is IAQGTLKIIBBKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O4/c1-16(2)11-13-30-21-22(27-24(30)29-12-5-6-18(26)14-29)28(3)25(34)31(23(21)33)15-20(32)17-7-9-19(35-4)10-8-17/h7-11,18H,5-6,12-15,26H2,1-4H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
8-(3-aminopiperidin-1-yl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione has a molecular weight of 480.57 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione is sourced from PubChem (CID 57499054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).