About 3-[(4-fluorophenyl)methyl]-5-methoxy-7-(2-methoxyethyl)-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one
3-[(4-fluorophenyl)methyl]-5-methoxy-7-(2-methoxyethyl)-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 58000111) has the molecular formula C30H29FN2O5
and a molecular weight of 516.57 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-methoxy-7-(2-methoxyethyl)-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one.
Molecular Properties
| Compound Name | 3-[(4-fluorophenyl)methyl]-5-methoxy-7-(2-methoxyethyl)-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one |
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| PubChem CID | 58000111 |
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| Molecular Formula | C30H29FN2O5 |
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| Molecular Weight | 516.57 g/mol |
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| Exact Mass | 516.21 |
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| IUPAC Name | 3-[(4-fluorophenyl)methyl]-5-methoxy-7-(2-methoxyethyl)-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one |
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| SMILES | COCCN1Cc2c(c(OCc3ccc(OC)cc3)c3ncc(Cc4ccc(F)cc4)cc3c2OC)C1=O |
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| InChI | InChI=1S/C30H29FN2O5/c1-35-13-12-33-17-25-26(30(33)34)29(38-18-20-6-10-23(36-2)11-7-20)27-24(28(25)37-3)15-21(16-32-27)14-19-4-8-22(31)9-5-19/h4-11,15-16H,12-14,17-18H2,1-3H3 |
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| InChIKey | IANBBKXNLGHHOW-UHFFFAOYSA-N |
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| XLogP | 5.16 |
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| TPSA | 70.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 516.57 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5-methoxy-7-(2-methoxyethyl)-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-methoxy-7-(2-methoxyethyl)-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one (CID 58000111) is 3-[(4-fluorophenyl)methyl]-5-methoxy-7-(2-methoxyethyl)-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-methoxy-7-(2-methoxyethyl)-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-methoxy-7-(2-methoxyethyl)-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one is COCCN1Cc2c(c(OCc3ccc(OC)cc3)c3ncc(Cc4ccc(F)cc4)cc3c2OC)C1=O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-methoxy-7-(2-methoxyethyl)-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one?
The InChIKey is IANBBKXNLGHHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O5/c1-35-13-12-33-17-25-26(30(33)34)29(38-18-20-6-10-23(36-2)11-7-20)27-24(28(25)37-3)15-21(16-32-27)14-19-4-8-22(31)9-5-19/h4-11,15-16H,12-14,17-18H2,1-3H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-methoxy-7-(2-methoxyethyl)-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one?
3-[(4-fluorophenyl)methyl]-5-methoxy-7-(2-methoxyethyl)-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 516.57 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5-methoxy-7-(2-methoxyethyl)-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 58000111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).