About 1-[3-[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
1-[3-[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 139473928) has the molecular formula C30H38N6O
and a molecular weight of 498.68 g/mol. Its IUPAC name is 1-[3-[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[3-[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one |
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| PubChem CID | 139473928 |
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| Molecular Formula | C30H38N6O |
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| Molecular Weight | 498.68 g/mol |
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| Exact Mass | 498.31 |
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| IUPAC Name | 1-[3-[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CCCC(n2nc(-c3ccc(N4CCC(N5CCCCC5)CC4)cc3)c3cnccc32)C1 |
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| InChI | InChI=1S/C30H38N6O/c1-2-29(37)35-18-6-7-26(22-35)36-28-12-15-31-21-27(28)30(32-36)23-8-10-24(11-9-23)34-19-13-25(14-20-34)33-16-4-3-5-17-33/h2,8-12,15,21,25-26H,1,3-7,13-14,16-20,22H2 |
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| InChIKey | RKIFDSRZPQYKEK-UHFFFAOYSA-N |
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| XLogP | 4.90 |
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| TPSA | 57.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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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 | 498.68 |
| LogP ≤ 5 | 4.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 139473928) is 1-[3-[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2nc(-c3ccc(N4CCC(N5CCCCC5)CC4)cc3)c3cnccc32)C1.
What is the InChIKey of 1-[3-[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is RKIFDSRZPQYKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O/c1-2-29(37)35-18-6-7-26(22-35)36-28-12-15-31-21-27(28)30(32-36)23-8-10-24(11-9-23)34-19-13-25(14-20-34)33-16-4-3-5-17-33/h2,8-12,15,21,25-26H,1,3-7,13-14,16-20,22H2.
What are the key properties of 1-[3-[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 498.68 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139473928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).