About 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-methoxybenzoic acid
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-methoxybenzoic acid (PubChem CID 155526759) has the molecular formula C24H28N6O5
and a molecular weight of 480.53 g/mol. Its IUPAC name is 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-methoxybenzoic acid.
Molecular Properties
| Compound Name | 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-methoxybenzoic acid |
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| PubChem CID | 155526759 |
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| Molecular Formula | C24H28N6O5 |
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| Molecular Weight | 480.53 g/mol |
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| Exact Mass | 480.21 |
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| IUPAC Name | 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-methoxybenzoic acid |
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| SMILES | CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1c(OC)cccc1C(=O)O)c(=O)n2C |
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| InChI | InChI=1S/C24H28N6O5/c1-4-5-12-29-19-20(26-23(29)28-11-7-8-15(25)13-28)27(2)24(34)30(21(19)31)14-17-16(22(32)33)9-6-10-18(17)35-3/h6,9-10,15H,7-8,11-14,25H2,1-3H3,(H,32,33)/t15-/m1/s1 |
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| InChIKey | FQDSQWFDYUAIKG-OAHLLOKOSA-N |
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| XLogP | 0.60 |
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| TPSA | 137.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 480.53 |
| LogP ≤ 5 | 0.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-methoxybenzoic acid (CID 155526759) is 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-methoxybenzoic acid is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1c(OC)cccc1C(=O)O)c(=O)n2C.
What is the InChIKey of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is FQDSQWFDYUAIKG-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H28N6O5/c1-4-5-12-29-19-20(26-23(29)28-11-7-8-15(25)13-28)27(2)24(34)30(21(19)31)14-17-16(22(32)33)9-6-10-18(17)35-3/h6,9-10,15H,7-8,11-14,25H2,1-3H3,(H,32,33)/t15-/m1/s1.
What are the key properties of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-methoxybenzoic acid?
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 480.53 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 155526759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).