About [1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
[1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone (PubChem CID 163748655) has the molecular formula C29H35N8O+
and a molecular weight of 511.65 g/mol. Its IUPAC name is [1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone |
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| PubChem CID | 163748655 |
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| Molecular Formula | C29H35N8O+ |
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| Molecular Weight | 511.65 g/mol |
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| Exact Mass | 511.29 |
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| IUPAC Name | [1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone |
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| SMILES | NC1=[N+]=CC(CCCN2CCC(C(=O)N3CCC(n4c(-c5ccccn5)nc5cccnc54)CC3)CC2)=C1 |
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| InChI | InChI=1S/C29H34N8O/c30-26-19-21(20-33-26)5-4-14-35-15-8-22(9-16-35)29(38)36-17-10-23(11-18-36)37-27-25(7-3-13-32-27)34-28(37)24-6-1-2-12-31-24/h1-3,6-7,12-13,19-20,22-23,30H,4-5,8-11,14-18H2/p+1 |
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| InChIKey | WJICRWGBDSRNAL-UHFFFAOYSA-O |
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| XLogP | 2.58 |
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| TPSA | 107.27 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 511.65 |
| LogP ≤ 5 | 2.58 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
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Analyze [1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone (CID 163748655) is [1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone is NC1=[N+]=CC(CCCN2CCC(C(=O)N3CCC(n4c(-c5ccccn5)nc5cccnc54)CC3)CC2)=C1.
What is the InChIKey of [1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The InChIKey is WJICRWGBDSRNAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H34N8O/c30-26-19-21(20-33-26)5-4-14-35-15-8-22(9-16-35)29(38)36-17-10-23(11-18-36)37-27-25(7-3-13-32-27)34-28(37)24-6-1-2-12-31-24/h1-3,6-7,12-13,19-20,22-23,30H,4-5,8-11,14-18H2/p+1.
What are the key properties of [1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
[1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone has a molecular weight of 511.65 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 163748655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).