About (4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone
(4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone (PubChem CID 135371942) has the molecular formula C30H36N6OS
and a molecular weight of 528.73 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone.
Molecular Properties
| Compound Name | (4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone |
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| PubChem CID | 135371942 |
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| Molecular Formula | C30H36N6OS |
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| Molecular Weight | 528.73 g/mol |
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| Exact Mass | 528.27 |
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| IUPAC Name | (4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone |
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| SMILES | CN1CCN(C(=O)c2cc3ccc(-c4cc(NCCCN5CCCCC5)c5cnccc5n4)cc3s2)CC1 |
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| InChI | InChI=1S/C30H36N6OS/c1-34-14-16-36(17-15-34)30(37)29-19-23-7-6-22(18-28(23)38-29)26-20-27(24-21-31-10-8-25(24)33-26)32-9-5-13-35-11-3-2-4-12-35/h6-8,10,18-21H,2-5,9,11-17H2,1H3,(H,32,33) |
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| InChIKey | ONEQUCLGHDAPJW-UHFFFAOYSA-N |
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| XLogP | 5.19 |
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| TPSA | 64.60 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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.73 |
| LogP ≤ 5 | 5.19 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone (CID 135371942) is (4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone is CN1CCN(C(=O)c2cc3ccc(-c4cc(NCCCN5CCCCC5)c5cnccc5n4)cc3s2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone?
The InChIKey is ONEQUCLGHDAPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6OS/c1-34-14-16-36(17-15-34)30(37)29-19-23-7-6-22(18-28(23)38-29)26-20-27(24-21-31-10-8-25(24)33-26)32-9-5-13-35-11-3-2-4-12-35/h6-8,10,18-21H,2-5,9,11-17H2,1H3,(H,32,33).
What are the key properties of (4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone?
(4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone has a molecular weight of 528.73 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 135371942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).