About 1-[4-[4-[4-[2,6-bis[4-(hydroxymethyl)phenyl]pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
1-[4-[4-[4-[2,6-bis[4-(hydroxymethyl)phenyl]pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 45375928) has the molecular formula C37H45N5O5
and a molecular weight of 639.80 g/mol. Its IUPAC name is 1-[4-[4-[4-[2,6-bis[4-(hydroxymethyl)phenyl]pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[4-[4-[4-[2,6-bis[4-(hydroxymethyl)phenyl]pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone |
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| PubChem CID | 45375928 |
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| Molecular Formula | C37H45N5O5 |
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| Molecular Weight | 639.80 g/mol |
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| Exact Mass | 639.34 |
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| IUPAC Name | 1-[4-[4-[4-[2,6-bis[4-(hydroxymethyl)phenyl]pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone |
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| SMILES | CC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccc(CO)cc5)nc(-c5ccc(CO)cc5)c4)CC3)CC2)CC1 |
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| InChI | InChI=1S/C37H45N5O5/c1-26(45)39-14-10-31(11-15-39)36(46)41-16-12-33(13-17-41)40-18-20-42(21-19-40)37(47)32-22-34(29-6-2-27(24-43)3-7-29)38-35(23-32)30-8-4-28(25-44)5-9-30/h2-9,22-23,31,33,43-44H,10-21,24-25H2,1H3 |
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| InChIKey | PFTGJBSTDGGQLD-UHFFFAOYSA-N |
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| XLogP | 3.41 |
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| TPSA | 117.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 639.80 |
| LogP ≤ 5 | 3.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-[4-[2,6-bis[4-(hydroxymethyl)phenyl]pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[4-[2,6-bis[4-(hydroxymethyl)phenyl]pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone (CID 45375928) is 1-[4-[4-[4-[2,6-bis[4-(hydroxymethyl)phenyl]pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[4-[2,6-bis[4-(hydroxymethyl)phenyl]pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[4-[2,6-bis[4-(hydroxymethyl)phenyl]pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccc(CO)cc5)nc(-c5ccc(CO)cc5)c4)CC3)CC2)CC1.
What is the InChIKey of 1-[4-[4-[4-[2,6-bis[4-(hydroxymethyl)phenyl]pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is PFTGJBSTDGGQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O5/c1-26(45)39-14-10-31(11-15-39)36(46)41-16-12-33(13-17-41)40-18-20-42(21-19-40)37(47)32-22-34(29-6-2-27(24-43)3-7-29)38-35(23-32)30-8-4-28(25-44)5-9-30/h2-9,22-23,31,33,43-44H,10-21,24-25H2,1H3.
What are the key properties of 1-[4-[4-[4-[2,6-bis[4-(hydroxymethyl)phenyl]pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?
1-[4-[4-[4-[2,6-bis[4-(hydroxymethyl)phenyl]pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 639.80 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[2,6-bis[4-(hydroxymethyl)phenyl]pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 45375928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).