About methyl (2S)-1-[2-[4-[4-(imidazo[1,2-a]pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate
methyl (2S)-1-[2-[4-[4-(imidazo[1,2-a]pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate (PubChem CID 42483878) has the molecular formula C27H33N5O3
and a molecular weight of 475.59 g/mol. Its IUPAC name is methyl (2S)-1-[2-[4-[4-(imidazo[1,2-a]pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate.
Molecular Properties
| Compound Name | methyl (2S)-1-[2-[4-[4-(imidazo[1,2-a]pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate |
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| PubChem CID | 42483878 |
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| Molecular Formula | C27H33N5O3 |
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| Molecular Weight | 475.59 g/mol |
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| Exact Mass | 475.26 |
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| IUPAC Name | methyl (2S)-1-[2-[4-[4-(imidazo[1,2-a]pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate |
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| SMILES | COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(N2CCC(NCc3cnc4ccccn34)CC2)cc1 |
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| InChI | InChI=1S/C27H33N5O3/c1-35-27(34)24-5-4-14-32(24)26(33)17-20-7-9-22(10-8-20)30-15-11-21(12-16-30)28-18-23-19-29-25-6-2-3-13-31(23)25/h2-3,6-10,13,19,21,24,28H,4-5,11-12,14-18H2,1H3/t24-/m0/s1 |
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| InChIKey | YLRFGJACFKTNOU-DEOSSOPVSA-N |
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| XLogP | 2.80 |
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| TPSA | 79.18 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 475.59 |
| LogP ≤ 5 | 2.80 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (2S)-1-[2-[4-[4-(imidazo[1,2-a]pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-[4-[4-(imidazo[1,2-a]pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate (CID 42483878) is methyl (2S)-1-[2-[4-[4-(imidazo[1,2-a]pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-[4-[4-(imidazo[1,2-a]pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-[4-[4-(imidazo[1,2-a]pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(N2CCC(NCc3cnc4ccccn34)CC2)cc1.
What is the InChIKey of methyl (2S)-1-[2-[4-[4-(imidazo[1,2-a]pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is YLRFGJACFKTNOU-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-35-27(34)24-5-4-14-32(24)26(33)17-20-7-9-22(10-8-20)30-15-11-21(12-16-30)28-18-23-19-29-25-6-2-3-13-31(23)25/h2-3,6-10,13,19,21,24,28H,4-5,11-12,14-18H2,1H3/t24-/m0/s1.
What are the key properties of methyl (2S)-1-[2-[4-[4-(imidazo[1,2-a]pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-[4-[4-(imidazo[1,2-a]pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-[4-[4-(imidazo[1,2-a]pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 42483878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).