About N-ethenyl-4-[[5-[1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]aniline
N-ethenyl-4-[[5-[1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]aniline (PubChem CID 144859694) has the molecular formula C34H41N5
and a molecular weight of 519.74 g/mol. Its IUPAC name is N-ethenyl-4-[[5-[1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]aniline.
Molecular Properties
| Compound Name | N-ethenyl-4-[[5-[1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]aniline |
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| PubChem CID | 144859694 |
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| Molecular Formula | C34H41N5 |
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| Molecular Weight | 519.74 g/mol |
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| Exact Mass | 519.34 |
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| IUPAC Name | N-ethenyl-4-[[5-[1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]aniline |
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| SMILES | C=CNc1ccc(Cn2ccc3cc(C4CCN(Cc5cccc(CN6CCCCC6)c5)CC4)cnc32)cc1 |
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| InChI | InChI=1S/C34H41N5/c1-2-35-33-11-9-27(10-12-33)26-39-20-15-31-22-32(23-36-34(31)39)30-13-18-38(19-14-30)25-29-8-6-7-28(21-29)24-37-16-4-3-5-17-37/h2,6-12,15,20-23,30,35H,1,3-5,13-14,16-19,24-26H2 |
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| InChIKey | ISAKKIGXVTVFAR-UHFFFAOYSA-N |
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| XLogP | 7.01 |
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| TPSA | 36.33 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 519.74 |
| LogP ≤ 5 | 7.01 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-ethenyl-4-[[5-[1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]aniline?
The IUPAC name of N-ethenyl-4-[[5-[1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]aniline (CID 144859694) is N-ethenyl-4-[[5-[1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]aniline.
What is the SMILES notation for N-ethenyl-4-[[5-[1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]aniline?
The canonical SMILES for N-ethenyl-4-[[5-[1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]aniline is C=CNc1ccc(Cn2ccc3cc(C4CCN(Cc5cccc(CN6CCCCC6)c5)CC4)cnc32)cc1.
What is the InChIKey of N-ethenyl-4-[[5-[1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]aniline?
The InChIKey is ISAKKIGXVTVFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5/c1-2-35-33-11-9-27(10-12-33)26-39-20-15-31-22-32(23-36-34(31)39)30-13-18-38(19-14-30)25-29-8-6-7-28(21-29)24-37-16-4-3-5-17-37/h2,6-12,15,20-23,30,35H,1,3-5,13-14,16-19,24-26H2.
What are the key properties of N-ethenyl-4-[[5-[1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]aniline?
N-ethenyl-4-[[5-[1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]aniline has a molecular weight of 519.74 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenyl-4-[[5-[1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]aniline is sourced from PubChem (CID 144859694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).