About 3-[[(4-hydroxy-9-prop-2-enylcarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-9-prop-2-enylcarbazol-4-ol
3-[[(4-hydroxy-9-prop-2-enylcarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-9-prop-2-enylcarbazol-4-ol (PubChem CID 46702396) has the molecular formula C38H34N4O2
and a molecular weight of 578.72 g/mol. Its IUPAC name is 3-[[(4-hydroxy-9-prop-2-enylcarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-9-prop-2-enylcarbazol-4-ol.
Molecular Properties
| Compound Name | 3-[[(4-hydroxy-9-prop-2-enylcarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-9-prop-2-enylcarbazol-4-ol |
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| PubChem CID | 46702396 |
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| Molecular Formula | C38H34N4O2 |
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| Molecular Weight | 578.72 g/mol |
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| Exact Mass | 578.27 |
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| IUPAC Name | 3-[[(4-hydroxy-9-prop-2-enylcarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-9-prop-2-enylcarbazol-4-ol |
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| SMILES | C=CCn1c2ccccc2c2c(O)c(CN(Cc3ccccn3)Cc3ccc4c(c3O)c3ccccc3n4CC=C)ccc21 |
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| InChI | InChI=1S/C38H34N4O2/c1-3-21-41-31-14-7-5-12-29(31)35-33(41)18-16-26(37(35)43)23-40(25-28-11-9-10-20-39-28)24-27-17-19-34-36(38(27)44)30-13-6-8-15-32(30)42(34)22-4-2/h3-20,43-44H,1-2,21-25H2 |
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| InChIKey | NPKGUIBGVBOCLW-UHFFFAOYSA-N |
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| XLogP | 8.28 |
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| TPSA | 66.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 578.72 |
| LogP ≤ 5 | 8.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[(4-hydroxy-9-prop-2-enylcarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-9-prop-2-enylcarbazol-4-ol?
The IUPAC name of 3-[[(4-hydroxy-9-prop-2-enylcarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-9-prop-2-enylcarbazol-4-ol (CID 46702396) is 3-[[(4-hydroxy-9-prop-2-enylcarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-9-prop-2-enylcarbazol-4-ol.
What is the SMILES notation for 3-[[(4-hydroxy-9-prop-2-enylcarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-9-prop-2-enylcarbazol-4-ol?
The canonical SMILES for 3-[[(4-hydroxy-9-prop-2-enylcarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-9-prop-2-enylcarbazol-4-ol is C=CCn1c2ccccc2c2c(O)c(CN(Cc3ccccn3)Cc3ccc4c(c3O)c3ccccc3n4CC=C)ccc21.
What is the InChIKey of 3-[[(4-hydroxy-9-prop-2-enylcarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-9-prop-2-enylcarbazol-4-ol?
The InChIKey is NPKGUIBGVBOCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4O2/c1-3-21-41-31-14-7-5-12-29(31)35-33(41)18-16-26(37(35)43)23-40(25-28-11-9-10-20-39-28)24-27-17-19-34-36(38(27)44)30-13-6-8-15-32(30)42(34)22-4-2/h3-20,43-44H,1-2,21-25H2.
What are the key properties of 3-[[(4-hydroxy-9-prop-2-enylcarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-9-prop-2-enylcarbazol-4-ol?
3-[[(4-hydroxy-9-prop-2-enylcarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-9-prop-2-enylcarbazol-4-ol has a molecular weight of 578.72 g/mol, XLogP of 8.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-hydroxy-9-prop-2-enylcarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-9-prop-2-enylcarbazol-4-ol is sourced from PubChem (CID 46702396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).