About 1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine (PubChem CID 10312778) has the molecular formula C38H38N8O
and a molecular weight of 622.78 g/mol. Its IUPAC name is 1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine.
Molecular Properties
| Compound Name | 1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine |
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| PubChem CID | 10312778 |
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| Molecular Formula | C38H38N8O |
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| Molecular Weight | 622.78 g/mol |
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| Exact Mass | 622.32 |
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| IUPAC Name | 1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine |
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| SMILES | c1ccc(CN(Cc2ccccn2)Cc2ccc(COCc3ccc(CN(Cc4ccccn4)Cc4ccccn4)nc3)cn2)nc1 |
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| InChI | InChI=1S/C38H38N8O/c1-5-17-39-33(9-1)23-45(24-34-10-2-6-18-40-34)27-37-15-13-31(21-43-37)29-47-30-32-14-16-38(44-22-32)28-46(25-35-11-3-7-19-41-35)26-36-12-4-8-20-42-36/h1-22H,23-30H2 |
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| InChIKey | WJDBQKQNAOAPAH-UHFFFAOYSA-N |
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| XLogP | 6.18 |
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| TPSA | 93.05 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 622.78 |
| LogP ≤ 5 | 6.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
The IUPAC name of 1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine (CID 10312778) is 1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for 1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine is c1ccc(CN(Cc2ccccn2)Cc2ccc(COCc3ccc(CN(Cc4ccccn4)Cc4ccccn4)nc3)cn2)nc1.
What is the InChIKey of 1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
The InChIKey is WJDBQKQNAOAPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N8O/c1-5-17-39-33(9-1)23-45(24-34-10-2-6-18-40-34)27-37-15-13-31(21-43-37)29-47-30-32-14-16-38(44-22-32)28-46(25-35-11-3-7-19-41-35)26-36-12-4-8-20-42-36/h1-22H,23-30H2.
What are the key properties of 1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine has a molecular weight of 622.78 g/mol, XLogP of 6.18, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 10312778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).