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

C26H31N7O2 — CID 24749925

IUPAC8-[(3R)-3-aminopiperidin-1-yl]-1-(isoquinolin-1-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILESCC(C)=CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C
InChIInChI=1S/C26H31N7O2/c1-17(2)11-14-32-22-23(29-25(32)31-13-6-8-19(27)15-31)30(3)26(35)33(24(22)34)16-21-20-9-5-4-7-18(20)10-12-28-21/h4-5,7,9-12,19H,6,8,13-16,27H2,1-3H3/t19-/m1/s1
InChIKeyXWGIZMOOTLOFBG-LJQANCHMSA-N
MW473.58 g/mol
LogP2.39
Rot. Bonds5

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

8-[(3R)-3-aminopiperidin-1-yl]-1-(isoquinolin-1-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione (PubChem CID 24749925) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 8-[(3R)-3-aminopiperidin-1-yl]-1-(isoquinolin-1-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[(3R)-3-aminopiperidin-1-yl]-1-(isoquinolin-1-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
PubChem CID24749925
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name8-[(3R)-3-aminopiperidin-1-yl]-1-(isoquinolin-1-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILESCC(C)=CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C
InChIInChI=1S/C26H31N7O2/c1-17(2)11-14-32-22-23(29-25(32)31-13-6-8-19(27)15-31)30(3)26(35)33(24(22)34)16-21-20-9-5-4-7-18(20)10-12-28-21/h4-5,7,9-12,19H,6,8,13-16,27H2,1-3H3/t19-/m1/s1
InChIKeyXWGIZMOOTLOFBG-LJQANCHMSA-N
XLogP2.39
TPSA103.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.39
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]-1-(isoquinolin-1-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-1-(isoquinolin-1-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione (CID 24749925) is 8-[(3R)-3-aminopiperidin-1-yl]-1-(isoquinolin-1-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione.
What is the SMILES notation for 8-[(3R)-3-aminopiperidin-1-yl]-1-(isoquinolin-1-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The canonical SMILES for 8-[(3R)-3-aminopiperidin-1-yl]-1-(isoquinolin-1-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione is CC(C)=CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C.
What is the InChIKey of 8-[(3R)-3-aminopiperidin-1-yl]-1-(isoquinolin-1-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The InChIKey is XWGIZMOOTLOFBG-LJQANCHMSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-17(2)11-14-32-22-23(29-25(32)31-13-6-8-19(27)15-31)30(3)26(35)33(24(22)34)16-21-20-9-5-4-7-18(20)10-12-28-21/h4-5,7,9-12,19H,6,8,13-16,27H2,1-3H3/t19-/m1/s1.
What are the key properties of 8-[(3R)-3-aminopiperidin-1-yl]-1-(isoquinolin-1-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
8-[(3R)-3-aminopiperidin-1-yl]-1-(isoquinolin-1-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione has a molecular weight of 473.58 g/mol, XLogP of 2.39, 5 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]-1-(isoquinolin-1-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione is sourced from PubChem (CID 24749925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).