About N-[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methoxyphenyl]prop-2-enamide
N-[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methoxyphenyl]prop-2-enamide (PubChem CID 155367891) has the molecular formula C29H24N4O5S
and a molecular weight of 540.60 g/mol. Its IUPAC name is N-[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methoxyphenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methoxyphenyl]prop-2-enamide |
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| PubChem CID | 155367891 |
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| Molecular Formula | C29H24N4O5S |
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| Molecular Weight | 540.60 g/mol |
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| Exact Mass | 540.15 |
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| IUPAC Name | N-[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methoxyphenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)ccc1OC |
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| InChI | InChI=1S/C29H24N4O5S/c1-4-27(34)31-25-16-22(11-13-26(25)38-2)33-28(35)14-8-20-17-30-24-12-7-19(15-23(24)29(20)33)18-5-9-21(10-6-18)32-39(3,36)37/h4-17,32H,1H2,2-3H3,(H,31,34) |
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| InChIKey | MJAVOJRRICMORF-UHFFFAOYSA-N |
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| XLogP | 4.71 |
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| TPSA | 119.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 540.60 |
| LogP ≤ 5 | 4.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methoxyphenyl]prop-2-enamide (CID 155367891) is N-[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)ccc1OC.
What is the InChIKey of N-[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methoxyphenyl]prop-2-enamide?
The InChIKey is MJAVOJRRICMORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O5S/c1-4-27(34)31-25-16-22(11-13-26(25)38-2)33-28(35)14-8-20-17-30-24-12-7-19(15-23(24)29(20)33)18-5-9-21(10-6-18)32-39(3,36)37/h4-17,32H,1H2,2-3H3,(H,31,34).
What are the key properties of N-[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methoxyphenyl]prop-2-enamide?
N-[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methoxyphenyl]prop-2-enamide has a molecular weight of 540.60 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155367891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).