About [(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone
[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 505866) has the molecular formula C29H41N5O
and a molecular weight of 475.68 g/mol. Its IUPAC name is [(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone.
Molecular Properties
| Compound Name | [(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone |
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| PubChem CID | 505866 |
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| Molecular Formula | C29H41N5O |
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| Molecular Weight | 475.68 g/mol |
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| Exact Mass | 475.33 |
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| IUPAC Name | [(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone |
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| SMILES | CCCN(c1ccccn1)C1CCN(C[C@H]2CN(C(=O)N3CCCC3)C[C@@H]2c2ccccc2)CC1 |
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| InChI | InChI=1S/C29H41N5O/c1-2-16-34(28-12-6-7-15-30-28)26-13-19-31(20-14-26)21-25-22-33(29(35)32-17-8-9-18-32)23-27(25)24-10-4-3-5-11-24/h3-7,10-12,15,25-27H,2,8-9,13-14,16-23H2,1H3/t25-,27+/m0/s1 |
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| InChIKey | VFWZVVDVMDAVKC-AHKZPQOWSA-N |
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| XLogP | 4.69 |
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| TPSA | 42.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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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 | 475.68 |
| LogP ≤ 5 | 4.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone (CID 505866) is [(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone is CCCN(c1ccccn1)C1CCN(C[C@H]2CN(C(=O)N3CCCC3)C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of [(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is VFWZVVDVMDAVKC-AHKZPQOWSA-N. The full InChI is InChI=1S/C29H41N5O/c1-2-16-34(28-12-6-7-15-30-28)26-13-19-31(20-14-26)21-25-22-33(29(35)32-17-8-9-18-32)23-27(25)24-10-4-3-5-11-24/h3-7,10-12,15,25-27H,2,8-9,13-14,16-23H2,1H3/t25-,27+/m0/s1.
What are the key properties of [(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone?
[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 475.68 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 505866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).