8-[(3S)-3-aminopiperidin-1-yl]-7-[(E)-but-2-enyl]-3-methyl-1-[(4-methylisoquinolin-1-yl)methyl]purine-2,6-dione

C26H31N7O2 — CID 66753502

IUPAC8-[(3S)-3-aminopiperidin-1-yl]-7-[(E)-but-2-enyl]-3-methyl-1-[(4-methylisoquinolin-1-yl)methyl]purine-2,6-dione
SMILESC/C=C/Cn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(Cc1ncc(C)c3ccccc13)c(=O)n2C
InChIInChI=1S/C26H31N7O2/c1-4-5-13-32-22-23(29-25(32)31-12-8-9-18(27)15-31)30(3)26(35)33(24(22)34)16-21-20-11-7-6-10-19(20)17(2)14-28-21/h4-7,10-11,14,18H,8-9,12-13,15-16,27H2,1-3H3/b5-4+/t18-/m0/s1
InChIKeyNNJKEVOXNDMLBL-WRFKIARRSA-N
MW473.58 g/mol
LogP2.31
Rot. Bonds5

About 8-[(3S)-3-aminopiperidin-1-yl]-7-[(E)-but-2-enyl]-3-methyl-1-[(4-methylisoquinolin-1-yl)methyl]purine-2,6-dione

8-[(3S)-3-aminopiperidin-1-yl]-7-[(E)-but-2-enyl]-3-methyl-1-[(4-methylisoquinolin-1-yl)methyl]purine-2,6-dione (PubChem CID 66753502) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 8-[(3S)-3-aminopiperidin-1-yl]-7-[(E)-but-2-enyl]-3-methyl-1-[(4-methylisoquinolin-1-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[(3S)-3-aminopiperidin-1-yl]-7-[(E)-but-2-enyl]-3-methyl-1-[(4-methylisoquinolin-1-yl)methyl]purine-2,6-dione
PubChem CID66753502
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name8-[(3S)-3-aminopiperidin-1-yl]-7-[(E)-but-2-enyl]-3-methyl-1-[(4-methylisoquinolin-1-yl)methyl]purine-2,6-dione
SMILESC/C=C/Cn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(Cc1ncc(C)c3ccccc13)c(=O)n2C
InChIInChI=1S/C26H31N7O2/c1-4-5-13-32-22-23(29-25(32)31-12-8-9-18(27)15-31)30(3)26(35)33(24(22)34)16-21-20-11-7-6-10-19(20)17(2)14-28-21/h4-7,10-11,14,18H,8-9,12-13,15-16,27H2,1-3H3/b5-4+/t18-/m0/s1
InChIKeyNNJKEVOXNDMLBL-WRFKIARRSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-[(3S)-3-aminopiperidin-1-yl]-7-[(E)-but-2-enyl]-3-methyl-1-[(4-methylisoquinolin-1-yl)methyl]purine-2,6-dione with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-(2-aminophenyl)-2-oxoethyl]-8-(3-aminopiperidin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione
CID 66753777
8-(3-aminopiperidin-1-yl)-1-(isoquinolin-4-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499140
8-(3-aminopiperidin-1-yl)-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 67155598
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 22508582
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methylphenanthridin-6-yl)methyl]purine-2,6-dione
CID 68569233
8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-7-(3-oxobutyl)purine-2,6-dione
CID 175673492
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(2-methylquinazolin-4-yl)methyl]purine-2,6-dione
CID 68861540
8-(3-aminopiperidin-1-yl)-7-[(E)-3-bromoprop-2-enyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 87135768
1-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-enyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenyl]-1,3-dimethylurea
CID 91322036
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-2-pyridinyl)methyl]purine-2,6-dione
CID 10436036
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 57499407
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(phenylsulfanylmethyl)purine-2,6-dione
CID 57499056

Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-3-aminopiperidin-1-yl]-7-[(E)-but-2-enyl]-3-methyl-1-[(4-methylisoquinolin-1-yl)methyl]purine-2,6-dione?
The IUPAC name of 8-[(3S)-3-aminopiperidin-1-yl]-7-[(E)-but-2-enyl]-3-methyl-1-[(4-methylisoquinolin-1-yl)methyl]purine-2,6-dione (CID 66753502) is 8-[(3S)-3-aminopiperidin-1-yl]-7-[(E)-but-2-enyl]-3-methyl-1-[(4-methylisoquinolin-1-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-[(3S)-3-aminopiperidin-1-yl]-7-[(E)-but-2-enyl]-3-methyl-1-[(4-methylisoquinolin-1-yl)methyl]purine-2,6-dione?
The canonical SMILES for 8-[(3S)-3-aminopiperidin-1-yl]-7-[(E)-but-2-enyl]-3-methyl-1-[(4-methylisoquinolin-1-yl)methyl]purine-2,6-dione is C/C=C/Cn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(Cc1ncc(C)c3ccccc13)c(=O)n2C.
What is the InChIKey of 8-[(3S)-3-aminopiperidin-1-yl]-7-[(E)-but-2-enyl]-3-methyl-1-[(4-methylisoquinolin-1-yl)methyl]purine-2,6-dione?
The InChIKey is NNJKEVOXNDMLBL-WRFKIARRSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-4-5-13-32-22-23(29-25(32)31-12-8-9-18(27)15-31)30(3)26(35)33(24(22)34)16-21-20-11-7-6-10-19(20)17(2)14-28-21/h4-7,10-11,14,18H,8-9,12-13,15-16,27H2,1-3H3/b5-4+/t18-/m0/s1.
What are the key properties of 8-[(3S)-3-aminopiperidin-1-yl]-7-[(E)-but-2-enyl]-3-methyl-1-[(4-methylisoquinolin-1-yl)methyl]purine-2,6-dione?
8-[(3S)-3-aminopiperidin-1-yl]-7-[(E)-but-2-enyl]-3-methyl-1-[(4-methylisoquinolin-1-yl)methyl]purine-2,6-dione has a molecular weight of 473.58 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S)-3-aminopiperidin-1-yl]-7-[(E)-but-2-enyl]-3-methyl-1-[(4-methylisoquinolin-1-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 66753502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).