About [4-[9-(4-chlorophenyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(piperazin-1-ylmethyl)phenyl]-hydroxy-methylsulfanium
[4-[9-(4-chlorophenyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(piperazin-1-ylmethyl)phenyl]-hydroxy-methylsulfanium (PubChem CID 142330000) has the molecular formula C30H28ClN4O2S+
and a molecular weight of 544.10 g/mol. Its IUPAC name is [4-[9-(4-chlorophenyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(piperazin-1-ylmethyl)phenyl]-hydroxy-methylsulfanium.
Molecular Properties
| Compound Name | [4-[9-(4-chlorophenyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(piperazin-1-ylmethyl)phenyl]-hydroxy-methylsulfanium |
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| PubChem CID | 142330000 |
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| Molecular Formula | C30H28ClN4O2S+ |
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| Molecular Weight | 544.10 g/mol |
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| Exact Mass | 543.16 |
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| IUPAC Name | [4-[9-(4-chlorophenyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(piperazin-1-ylmethyl)phenyl]-hydroxy-methylsulfanium |
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| SMILES | C[S+](O)c1ccc(-n2c(=O)ccc3cnc4ccc(-c5ccc(Cl)cc5)cc4c32)cc1CN1CCNCC1 |
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| InChI | InChI=1S/C30H28ClN4O2S/c1-38(37)28-10-8-25(16-23(28)19-34-14-12-32-13-15-34)35-29(36)11-5-22-18-33-27-9-4-21(17-26(27)30(22)35)20-2-6-24(31)7-3-20/h2-11,16-18,32,37H,12-15,19H2,1H3/q+1 |
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| InChIKey | AOTFIFZZZQYDQU-UHFFFAOYSA-N |
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| XLogP | 5.34 |
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| TPSA | 70.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 544.10 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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 [4-[9-(4-chlorophenyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(piperazin-1-ylmethyl)phenyl]-hydroxy-methylsulfanium?
The IUPAC name of [4-[9-(4-chlorophenyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(piperazin-1-ylmethyl)phenyl]-hydroxy-methylsulfanium (CID 142330000) is [4-[9-(4-chlorophenyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(piperazin-1-ylmethyl)phenyl]-hydroxy-methylsulfanium.
What is the SMILES notation for [4-[9-(4-chlorophenyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(piperazin-1-ylmethyl)phenyl]-hydroxy-methylsulfanium?
The canonical SMILES for [4-[9-(4-chlorophenyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(piperazin-1-ylmethyl)phenyl]-hydroxy-methylsulfanium is C[S+](O)c1ccc(-n2c(=O)ccc3cnc4ccc(-c5ccc(Cl)cc5)cc4c32)cc1CN1CCNCC1.
What is the InChIKey of [4-[9-(4-chlorophenyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(piperazin-1-ylmethyl)phenyl]-hydroxy-methylsulfanium?
The InChIKey is AOTFIFZZZQYDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN4O2S/c1-38(37)28-10-8-25(16-23(28)19-34-14-12-32-13-15-34)35-29(36)11-5-22-18-33-27-9-4-21(17-26(27)30(22)35)20-2-6-24(31)7-3-20/h2-11,16-18,32,37H,12-15,19H2,1H3/q+1.
What are the key properties of [4-[9-(4-chlorophenyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(piperazin-1-ylmethyl)phenyl]-hydroxy-methylsulfanium?
[4-[9-(4-chlorophenyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(piperazin-1-ylmethyl)phenyl]-hydroxy-methylsulfanium has a molecular weight of 544.10 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-(4-chlorophenyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(piperazin-1-ylmethyl)phenyl]-hydroxy-methylsulfanium is sourced from PubChem (CID 142330000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).