8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(1-oxidoquinazolin-1-ium-2-yl)methyl]purine-2,6-dione

C24H26N8O3 — CID 11784775

IUPAC8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(1-oxidoquinazolin-1-ium-2-yl)methyl]purine-2,6-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ncc3ccccc3[n+]1[O-])c(=O)n2C
InChIInChI=1S/C24H26N8O3/c1-3-4-12-30-20-21(27-23(30)29-11-7-9-17(25)14-29)28(2)24(34)31(22(20)33)15-19-26-13-16-8-5-6-10-18(16)32(19)35/h5-6,8,10,13,17H,7,9,11-12,14-15,25H2,1-2H3/t17-/m1/s1
InChIKeyVLCWKILPDBYSQI-QGZVFWFLSA-N
MW474.53 g/mol
LogP0.08
Rot. Bonds4

About 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(1-oxidoquinazolin-1-ium-2-yl)methyl]purine-2,6-dione

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(1-oxidoquinazolin-1-ium-2-yl)methyl]purine-2,6-dione (PubChem CID 11784775) has the molecular formula C24H26N8O3 and a molecular weight of 474.53 g/mol. Its IUPAC name is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(1-oxidoquinazolin-1-ium-2-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(1-oxidoquinazolin-1-ium-2-yl)methyl]purine-2,6-dione
PubChem CID11784775
Molecular FormulaC24H26N8O3
Molecular Weight474.53 g/mol
Exact Mass474.21
IUPAC Name8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(1-oxidoquinazolin-1-ium-2-yl)methyl]purine-2,6-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ncc3ccccc3[n+]1[O-])c(=O)n2C
InChIInChI=1S/C24H26N8O3/c1-3-4-12-30-20-21(27-23(30)29-11-7-9-17(25)14-29)28(2)24(34)31(22(20)33)15-19-26-13-16-8-5-6-10-18(16)32(19)35/h5-6,8,10,13,17H,7,9,11-12,14-15,25H2,1-2H3/t17-/m1/s1
InChIKeyVLCWKILPDBYSQI-QGZVFWFLSA-N
XLogP0.08
TPSA130.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(1-oxidoquinazolin-1-ium-2-yl)methyl]purine-2,6-dione with MolForge

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Related Compounds

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(pyridin-2-ylmethyl)purine-2,6-dione
CID 68861499
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 11408068
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(5-methoxy-2-pyridinyl)methyl]-3-methylpurine-2,6-dione
CID 11351095
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-phenylpyrimidin-2-yl)methyl]purine-2,6-dione
CID 11431677
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-but-2-ynyl-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylpurine-2,6-dione
CID 66753881
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 11305140
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 68859862
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 68859934
3-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrazine-2-carbonitrile
CID 149389017
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;nitric acid
CID 46829548
7-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinoline-8-carbonitrile
CID 68859302

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(1-oxidoquinazolin-1-ium-2-yl)methyl]purine-2,6-dione?
The IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(1-oxidoquinazolin-1-ium-2-yl)methyl]purine-2,6-dione (CID 11784775) is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(1-oxidoquinazolin-1-ium-2-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(1-oxidoquinazolin-1-ium-2-yl)methyl]purine-2,6-dione?
The canonical SMILES for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(1-oxidoquinazolin-1-ium-2-yl)methyl]purine-2,6-dione is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ncc3ccccc3[n+]1[O-])c(=O)n2C.
What is the InChIKey of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(1-oxidoquinazolin-1-ium-2-yl)methyl]purine-2,6-dione?
The InChIKey is VLCWKILPDBYSQI-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H26N8O3/c1-3-4-12-30-20-21(27-23(30)29-11-7-9-17(25)14-29)28(2)24(34)31(22(20)33)15-19-26-13-16-8-5-6-10-18(16)32(19)35/h5-6,8,10,13,17H,7,9,11-12,14-15,25H2,1-2H3/t17-/m1/s1.
What are the key properties of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(1-oxidoquinazolin-1-ium-2-yl)methyl]purine-2,6-dione?
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(1-oxidoquinazolin-1-ium-2-yl)methyl]purine-2,6-dione has a molecular weight of 474.53 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(1-oxidoquinazolin-1-ium-2-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 11784775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).