8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione

C24H30N6O3 — CID 24749924

IUPAC8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
SMILESCC(C)=CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIInChI=1S/C24H30N6O3/c1-16(2)11-13-29-20-21(26-23(29)28-12-7-10-18(25)14-28)27(3)24(33)30(22(20)32)15-19(31)17-8-5-4-6-9-17/h4-6,8-9,11,18H,7,10,12-15,25H2,1-3H3/t18-/m1/s1
InChIKeyRWNXMLKAIWDHLU-GOSISDBHSA-N
MW450.54 g/mol
LogP1.67
Rot. Bonds6

About 8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione

8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione (PubChem CID 24749924) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
PubChem CID24749924
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
SMILESCC(C)=CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIInChI=1S/C24H30N6O3/c1-16(2)11-13-29-20-21(26-23(29)28-12-7-10-18(25)14-28)27(3)24(33)30(22(20)32)15-19(31)17-8-5-4-6-9-17/h4-6,8-9,11,18H,7,10,12-15,25H2,1-3H3/t18-/m1/s1
InChIKeyRWNXMLKAIWDHLU-GOSISDBHSA-N
XLogP1.67
TPSA108.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(3R)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione?
The IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione (CID 24749924) is 8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione.
What is the SMILES notation for 8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione?
The canonical SMILES for 8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione is CC(C)=CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C.
What is the InChIKey of 8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione?
The InChIKey is RWNXMLKAIWDHLU-GOSISDBHSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-16(2)11-13-29-20-21(26-23(29)28-12-7-10-18(25)14-28)27(3)24(33)30(22(20)32)15-19(31)17-8-5-4-6-9-17/h4-6,8-9,11,18H,7,10,12-15,25H2,1-3H3/t18-/m1/s1.
What are the key properties of 8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione?
8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione has a molecular weight of 450.54 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione is sourced from PubChem (CID 24749924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).