About 4-[2-[[6-ethyl-8-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-1,5-naphthyridin-2-yl]oxy]ethyl]morpholine
4-[2-[[6-ethyl-8-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-1,5-naphthyridin-2-yl]oxy]ethyl]morpholine (PubChem CID 57060331) has the molecular formula C49H45N7O3
and a molecular weight of 779.94 g/mol. Its IUPAC name is 4-[2-[[6-ethyl-8-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-1,5-naphthyridin-2-yl]oxy]ethyl]morpholine.
Molecular Properties
| Compound Name | 4-[2-[[6-ethyl-8-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-1,5-naphthyridin-2-yl]oxy]ethyl]morpholine |
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| PubChem CID | 57060331 |
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| Molecular Formula | C49H45N7O3 |
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| Molecular Weight | 779.94 g/mol |
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| Exact Mass | 779.36 |
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| IUPAC Name | 4-[2-[[6-ethyl-8-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-1,5-naphthyridin-2-yl]oxy]ethyl]morpholine |
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| SMILES | CCc1cc(OCc2ccc(-c3ccccc3)c(-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c2)c2nc(OCCN3CCOCC3)ccc2n1 |
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| InChI | InChI=1S/C49H45N7O3/c1-2-41-34-45(47-44(50-41)25-26-46(51-47)58-32-29-55-27-30-57-31-28-55)59-35-36-23-24-42(37-15-7-3-8-16-37)43(33-36)48-52-54-56(53-48)49(38-17-9-4-10-18-38,39-19-11-5-12-20-39)40-21-13-6-14-22-40/h3-26,33-34H,2,27-32,35H2,1H3 |
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| InChIKey | RLRKVFSLINXYSS-UHFFFAOYSA-N |
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| XLogP | 8.64 |
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| TPSA | 100.31 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 59 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 779.94 |
| LogP ≤ 5 | 8.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[[6-ethyl-8-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-1,5-naphthyridin-2-yl]oxy]ethyl]morpholine?
The IUPAC name of 4-[2-[[6-ethyl-8-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-1,5-naphthyridin-2-yl]oxy]ethyl]morpholine (CID 57060331) is 4-[2-[[6-ethyl-8-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-1,5-naphthyridin-2-yl]oxy]ethyl]morpholine.
What is the SMILES notation for 4-[2-[[6-ethyl-8-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-1,5-naphthyridin-2-yl]oxy]ethyl]morpholine?
The canonical SMILES for 4-[2-[[6-ethyl-8-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-1,5-naphthyridin-2-yl]oxy]ethyl]morpholine is CCc1cc(OCc2ccc(-c3ccccc3)c(-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c2)c2nc(OCCN3CCOCC3)ccc2n1.
What is the InChIKey of 4-[2-[[6-ethyl-8-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-1,5-naphthyridin-2-yl]oxy]ethyl]morpholine?
The InChIKey is RLRKVFSLINXYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45N7O3/c1-2-41-34-45(47-44(50-41)25-26-46(51-47)58-32-29-55-27-30-57-31-28-55)59-35-36-23-24-42(37-15-7-3-8-16-37)43(33-36)48-52-54-56(53-48)49(38-17-9-4-10-18-38,39-19-11-5-12-20-39)40-21-13-6-14-22-40/h3-26,33-34H,2,27-32,35H2,1H3.
What are the key properties of 4-[2-[[6-ethyl-8-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-1,5-naphthyridin-2-yl]oxy]ethyl]morpholine?
4-[2-[[6-ethyl-8-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-1,5-naphthyridin-2-yl]oxy]ethyl]morpholine has a molecular weight of 779.94 g/mol, XLogP of 8.64, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[6-ethyl-8-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-1,5-naphthyridin-2-yl]oxy]ethyl]morpholine is sourced from PubChem (CID 57060331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).