About 3-[4-[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-4-(3-piperidin-1-ylpropylamino)-2-pyridinyl]phenyl]propanoic acid
3-[4-[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-4-(3-piperidin-1-ylpropylamino)-2-pyridinyl]phenyl]propanoic acid (PubChem CID 146386677) has the molecular formula C26H34N4O2
and a molecular weight of 434.58 g/mol. Its IUPAC name is 3-[4-[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-4-(3-piperidin-1-ylpropylamino)-2-pyridinyl]phenyl]propanoic acid.
Molecular Properties
| Compound Name | 3-[4-[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-4-(3-piperidin-1-ylpropylamino)-2-pyridinyl]phenyl]propanoic acid |
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| PubChem CID | 146386677 |
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| Molecular Formula | C26H34N4O2 |
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| Molecular Weight | 434.58 g/mol |
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| Exact Mass | 434.27 |
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| IUPAC Name | 3-[4-[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-4-(3-piperidin-1-ylpropylamino)-2-pyridinyl]phenyl]propanoic acid |
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| SMILES | C=N/C=C\c1nc(-c2ccc(CCC(=O)O)cc2)cc(NCCCN2CCCCC2)c1C |
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| InChI | InChI=1S/C26H34N4O2/c1-20-23(13-15-27-2)29-25(22-10-7-21(8-11-22)9-12-26(31)32)19-24(20)28-14-6-18-30-16-4-3-5-17-30/h7-8,10-11,13,15,19H,2-6,9,12,14,16-18H2,1H3,(H,28,29)(H,31,32)/b15-13- |
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| InChIKey | TXSAAHHSKJMBKM-SQFISAMPSA-N |
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| XLogP | 5.03 |
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| TPSA | 77.82 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 434.58 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-4-(3-piperidin-1-ylpropylamino)-2-pyridinyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-4-(3-piperidin-1-ylpropylamino)-2-pyridinyl]phenyl]propanoic acid (CID 146386677) is 3-[4-[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-4-(3-piperidin-1-ylpropylamino)-2-pyridinyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-4-(3-piperidin-1-ylpropylamino)-2-pyridinyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-4-(3-piperidin-1-ylpropylamino)-2-pyridinyl]phenyl]propanoic acid is C=N/C=C\c1nc(-c2ccc(CCC(=O)O)cc2)cc(NCCCN2CCCCC2)c1C.
What is the InChIKey of 3-[4-[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-4-(3-piperidin-1-ylpropylamino)-2-pyridinyl]phenyl]propanoic acid?
The InChIKey is TXSAAHHSKJMBKM-SQFISAMPSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-20-23(13-15-27-2)29-25(22-10-7-21(8-11-22)9-12-26(31)32)19-24(20)28-14-6-18-30-16-4-3-5-17-30/h7-8,10-11,13,15,19H,2-6,9,12,14,16-18H2,1H3,(H,28,29)(H,31,32)/b15-13-.
What are the key properties of 3-[4-[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-4-(3-piperidin-1-ylpropylamino)-2-pyridinyl]phenyl]propanoic acid?
3-[4-[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-4-(3-piperidin-1-ylpropylamino)-2-pyridinyl]phenyl]propanoic acid has a molecular weight of 434.58 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-4-(3-piperidin-1-ylpropylamino)-2-pyridinyl]phenyl]propanoic acid is sourced from PubChem (CID 146386677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).