About but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetate
but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetate (PubChem CID 177153485) has the molecular formula C30H36N4O4
and a molecular weight of 516.64 g/mol. Its IUPAC name is but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetate.
Molecular Properties
| Compound Name | but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetate |
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| PubChem CID | 177153485 |
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| Molecular Formula | C30H36N4O4 |
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| Molecular Weight | 516.64 g/mol |
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| Exact Mass | 516.27 |
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| IUPAC Name | but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetate |
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| SMILES | C#CCC.C/C=N\N1Cc2c(cccc2N2CCC(c3ccccc3)CC2)C(O)=C1C(=O)NCC(=O)OC |
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| InChI | InChI=1S/C26H30N4O4.C4H6/c1-3-28-30-17-21-20(25(32)24(30)26(33)27-16-23(31)34-2)10-7-11-22(21)29-14-12-19(13-15-29)18-8-5-4-6-9-18;1-3-4-2/h3-11,19,32H,12-17H2,1-2H3,(H,27,33);1H,4H2,2H3/b28-3-; |
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| InChIKey | NTUKTDRKUKIQCB-LPUZVXGPSA-N |
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| XLogP | 4.44 |
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| TPSA | 94.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.64 |
| LogP ≤ 5 | 4.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetate?
The IUPAC name of but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetate (CID 177153485) is but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetate.
What is the SMILES notation for but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetate?
The canonical SMILES for but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetate is C#CCC.C/C=N\N1Cc2c(cccc2N2CCC(c3ccccc3)CC2)C(O)=C1C(=O)NCC(=O)OC.
What is the InChIKey of but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetate?
The InChIKey is NTUKTDRKUKIQCB-LPUZVXGPSA-N. The full InChI is InChI=1S/C26H30N4O4.C4H6/c1-3-28-30-17-21-20(25(32)24(30)26(33)27-16-23(31)34-2)10-7-11-22(21)29-14-12-19(13-15-29)18-8-5-4-6-9-18;1-3-4-2/h3-11,19,32H,12-17H2,1-2H3,(H,27,33);1H,4H2,2H3/b28-3-;.
What are the key properties of but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetate?
but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetate has a molecular weight of 516.64 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetate is sourced from PubChem (CID 177153485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).