About 1-[4-[2-ethyl-1-(7-ethyl-3-bicyclo[3.3.1]nonanyl)-6-(hydroxymethyl)piperidin-4-yl]-3-oxoquinoxalin-2-yl]pyrrolidine-2-carboxylic acid
1-[4-[2-ethyl-1-(7-ethyl-3-bicyclo[3.3.1]nonanyl)-6-(hydroxymethyl)piperidin-4-yl]-3-oxoquinoxalin-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 123689015) has the molecular formula C32H46N4O4
and a molecular weight of 550.74 g/mol. Its IUPAC name is 1-[4-[2-ethyl-1-(7-ethyl-3-bicyclo[3.3.1]nonanyl)-6-(hydroxymethyl)piperidin-4-yl]-3-oxoquinoxalin-2-yl]pyrrolidine-2-carboxylic acid.
Molecular Properties
| Compound Name | 1-[4-[2-ethyl-1-(7-ethyl-3-bicyclo[3.3.1]nonanyl)-6-(hydroxymethyl)piperidin-4-yl]-3-oxoquinoxalin-2-yl]pyrrolidine-2-carboxylic acid |
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| PubChem CID | 123689015 |
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| Molecular Formula | C32H46N4O4 |
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| Molecular Weight | 550.74 g/mol |
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| Exact Mass | 550.35 |
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| IUPAC Name | 1-[4-[2-ethyl-1-(7-ethyl-3-bicyclo[3.3.1]nonanyl)-6-(hydroxymethyl)piperidin-4-yl]-3-oxoquinoxalin-2-yl]pyrrolidine-2-carboxylic acid |
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| SMILES | CCC1CC2CC(C1)CC(N1C(CC)CC(n3c(=O)c(N4CCCC4C(=O)O)nc4ccccc43)CC1CO)C2 |
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| InChI | InChI=1S/C32H46N4O4/c1-3-20-12-21-14-22(13-20)16-24(15-21)35-23(4-2)17-25(18-26(35)19-37)36-28-9-6-5-8-27(28)33-30(31(36)38)34-11-7-10-29(34)32(39)40/h5-6,8-9,20-26,29,37H,3-4,7,10-19H2,1-2H3,(H,39,40) |
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| InChIKey | VRSJBWAXVOXLMN-UHFFFAOYSA-N |
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| XLogP | 4.83 |
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| TPSA | 98.90 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 550.74 |
| LogP ≤ 5 | 4.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 1-[4-[2-ethyl-1-(7-ethyl-3-bicyclo[3.3.1]nonanyl)-6-(hydroxymethyl)piperidin-4-yl]-3-oxoquinoxalin-2-yl]pyrrolidine-2-carboxylic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[2-ethyl-1-(7-ethyl-3-bicyclo[3.3.1]nonanyl)-6-(hydroxymethyl)piperidin-4-yl]-3-oxoquinoxalin-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-[2-ethyl-1-(7-ethyl-3-bicyclo[3.3.1]nonanyl)-6-(hydroxymethyl)piperidin-4-yl]-3-oxoquinoxalin-2-yl]pyrrolidine-2-carboxylic acid (CID 123689015) is 1-[4-[2-ethyl-1-(7-ethyl-3-bicyclo[3.3.1]nonanyl)-6-(hydroxymethyl)piperidin-4-yl]-3-oxoquinoxalin-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[2-ethyl-1-(7-ethyl-3-bicyclo[3.3.1]nonanyl)-6-(hydroxymethyl)piperidin-4-yl]-3-oxoquinoxalin-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[2-ethyl-1-(7-ethyl-3-bicyclo[3.3.1]nonanyl)-6-(hydroxymethyl)piperidin-4-yl]-3-oxoquinoxalin-2-yl]pyrrolidine-2-carboxylic acid is CCC1CC2CC(C1)CC(N1C(CC)CC(n3c(=O)c(N4CCCC4C(=O)O)nc4ccccc43)CC1CO)C2.
What is the InChIKey of 1-[4-[2-ethyl-1-(7-ethyl-3-bicyclo[3.3.1]nonanyl)-6-(hydroxymethyl)piperidin-4-yl]-3-oxoquinoxalin-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is VRSJBWAXVOXLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O4/c1-3-20-12-21-14-22(13-20)16-24(15-21)35-23(4-2)17-25(18-26(35)19-37)36-28-9-6-5-8-27(28)33-30(31(36)38)34-11-7-10-29(34)32(39)40/h5-6,8-9,20-26,29,37H,3-4,7,10-19H2,1-2H3,(H,39,40).
What are the key properties of 1-[4-[2-ethyl-1-(7-ethyl-3-bicyclo[3.3.1]nonanyl)-6-(hydroxymethyl)piperidin-4-yl]-3-oxoquinoxalin-2-yl]pyrrolidine-2-carboxylic acid?
1-[4-[2-ethyl-1-(7-ethyl-3-bicyclo[3.3.1]nonanyl)-6-(hydroxymethyl)piperidin-4-yl]-3-oxoquinoxalin-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 550.74 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-ethyl-1-(7-ethyl-3-bicyclo[3.3.1]nonanyl)-6-(hydroxymethyl)piperidin-4-yl]-3-oxoquinoxalin-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123689015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).