About N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-morpholin-4-ylethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-morpholin-4-ylethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 24872228) has the molecular formula C26H29FN4O5S
and a molecular weight of 528.61 g/mol. Its IUPAC name is N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-morpholin-4-ylethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.
Molecular Properties
| Compound Name | N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-morpholin-4-ylethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide |
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| PubChem CID | 24872228 |
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| Molecular Formula | C26H29FN4O5S |
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| Molecular Weight | 528.61 g/mol |
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| Exact Mass | 528.18 |
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| IUPAC Name | N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-morpholin-4-ylethyl)-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(CCN1CCOCC1)C2)S(C)(=O)=O |
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| InChI | InChI=1S/C26H29FN4O5S/c1-29(37(2,34)35)24-20-14-18(13-17-3-5-19(27)6-4-17)15-28-23(20)25(32)22-21(24)16-31(26(22)33)8-7-30-9-11-36-12-10-30/h3-6,14-15,32H,7-13,16H2,1-2H3 |
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| InChIKey | KWSRWQLQDZZAHV-UHFFFAOYSA-N |
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| XLogP | 2.35 |
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| TPSA | 103.28 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.61 |
| LogP ≤ 5 | 2.35 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-morpholin-4-ylethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-morpholin-4-ylethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 24872228) is N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-morpholin-4-ylethyl)-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(CCN1CCOCC1)C2)S(C)(=O)=O.
What is the InChIKey of N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-morpholin-4-ylethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is KWSRWQLQDZZAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O5S/c1-29(37(2,34)35)24-20-14-18(13-17-3-5-19(27)6-4-17)15-28-23(20)25(32)22-21(24)16-31(26(22)33)8-7-30-9-11-36-12-10-30/h3-6,14-15,32H,7-13,16H2,1-2H3.
What are the key properties of N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-morpholin-4-ylethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-morpholin-4-ylethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 528.61 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-morpholin-4-ylethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 24872228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).