About 2-[3-[[4-[(4-phenylpyridin-1-ium-1-yl)methyl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
2-[3-[[4-[(4-phenylpyridin-1-ium-1-yl)methyl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 58850937) has the molecular formula C35H31N3O3
and a molecular weight of 541.65 g/mol. Its IUPAC name is 2-[3-[[4-[(4-phenylpyridin-1-ium-1-yl)methyl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
Molecular Properties
| Compound Name | 2-[3-[[4-[(4-phenylpyridin-1-ium-1-yl)methyl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate |
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| PubChem CID | 58850937 |
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| Molecular Formula | C35H31N3O3 |
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| Molecular Weight | 541.65 g/mol |
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| Exact Mass | 541.24 |
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| IUPAC Name | 2-[3-[[4-[(4-phenylpyridin-1-ium-1-yl)methyl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate |
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| SMILES | O=C([O-])C1Cc2ccccc2CN1c1cccc(NCOc2ccc(C[n+]3ccc(-c4ccccc4)cc3)cc2)c1 |
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| InChI | InChI=1S/C35H31N3O3/c39-35(40)34-21-29-9-4-5-10-30(29)24-38(34)32-12-6-11-31(22-32)36-25-41-33-15-13-26(14-16-33)23-37-19-17-28(18-20-37)27-7-2-1-3-8-27/h1-20,22,34,36H,21,23-25H2 |
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| InChIKey | ZFOUPMLBNVRMNN-UHFFFAOYSA-N |
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| XLogP | 4.82 |
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| TPSA | 68.51 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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 541.65 |
| LogP ≤ 5 | 4.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[[4-[(4-phenylpyridin-1-ium-1-yl)methyl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of 2-[3-[[4-[(4-phenylpyridin-1-ium-1-yl)methyl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 58850937) is 2-[3-[[4-[(4-phenylpyridin-1-ium-1-yl)methyl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for 2-[3-[[4-[(4-phenylpyridin-1-ium-1-yl)methyl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for 2-[3-[[4-[(4-phenylpyridin-1-ium-1-yl)methyl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is O=C([O-])C1Cc2ccccc2CN1c1cccc(NCOc2ccc(C[n+]3ccc(-c4ccccc4)cc3)cc2)c1.
What is the InChIKey of 2-[3-[[4-[(4-phenylpyridin-1-ium-1-yl)methyl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is ZFOUPMLBNVRMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O3/c39-35(40)34-21-29-9-4-5-10-30(29)24-38(34)32-12-6-11-31(22-32)36-25-41-33-15-13-26(14-16-33)23-37-19-17-28(18-20-37)27-7-2-1-3-8-27/h1-20,22,34,36H,21,23-25H2.
What are the key properties of 2-[3-[[4-[(4-phenylpyridin-1-ium-1-yl)methyl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
2-[3-[[4-[(4-phenylpyridin-1-ium-1-yl)methyl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 541.65 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[(4-phenylpyridin-1-ium-1-yl)methyl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 58850937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).