About N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-hydroxy-3-methylbutyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-hydroxy-3-methylbutyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 24872229) has the molecular formula C25H28FN3O5S
and a molecular weight of 501.58 g/mol. Its IUPAC name is N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-hydroxy-3-methylbutyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.
Molecular Properties
| Compound Name | N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-hydroxy-3-methylbutyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide |
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| PubChem CID | 24872229 |
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| Molecular Formula | C25H28FN3O5S |
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| Molecular Weight | 501.58 g/mol |
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| Exact Mass | 501.17 |
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| IUPAC Name | N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-hydroxy-3-methylbutyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide |
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| SMILES | CN(c1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(CCC(C)(C)O)C2)S(C)(=O)=O |
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| InChI | InChI=1S/C25H28FN3O5S/c1-25(2,32)9-10-29-14-19-20(24(29)31)23(30)21-18(22(19)28(3)35(4,33)34)12-16(13-27-21)11-15-5-7-17(26)8-6-15/h5-8,12-13,30,32H,9-11,14H2,1-4H3 |
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| InChIKey | FGASBVGKEPIZKN-UHFFFAOYSA-N |
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| XLogP | 3.18 |
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| TPSA | 111.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.58 |
| LogP ≤ 5 | 3.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-hydroxy-3-methylbutyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-hydroxy-3-methylbutyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 24872229) is N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-hydroxy-3-methylbutyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-hydroxy-3-methylbutyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-hydroxy-3-methylbutyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is CN(c1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(CCC(C)(C)O)C2)S(C)(=O)=O.
What is the InChIKey of N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-hydroxy-3-methylbutyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is FGASBVGKEPIZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O5S/c1-25(2,32)9-10-29-14-19-20(24(29)31)23(30)21-18(22(19)28(3)35(4,33)34)12-16(13-27-21)11-15-5-7-17(26)8-6-15/h5-8,12-13,30,32H,9-11,14H2,1-4H3.
What are the key properties of N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-hydroxy-3-methylbutyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-hydroxy-3-methylbutyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 501.58 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-hydroxy-3-methylbutyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 24872229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).