About acetylene;ethane;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate
acetylene;ethane;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate (PubChem CID 177153410) has the molecular formula C24H34N4O4
and a molecular weight of 442.56 g/mol. Its IUPAC name is acetylene;ethane;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate.
Molecular Properties
| Compound Name | acetylene;ethane;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate |
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| PubChem CID | 177153410 |
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| Molecular Formula | C24H34N4O4 |
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| Molecular Weight | 442.56 g/mol |
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| Exact Mass | 442.26 |
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| IUPAC Name | acetylene;ethane;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate |
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| SMILES | C#C.C/C=N\N1Cc2c(cccc2N2CCCCC2)C(O)=C1C(=O)NCC(=O)OC.CC |
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| InChI | InChI=1S/C20H26N4O4.C2H6.C2H2/c1-3-22-24-13-15-14(8-7-9-16(15)23-10-5-4-6-11-23)19(26)18(24)20(27)21-12-17(25)28-2;2*1-2/h3,7-9,26H,4-6,10-13H2,1-2H3,(H,21,27);1-2H3;1-2H/b22-3-;; |
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| InChIKey | FICHVXRVAPSONS-SYIUOSAVSA-N |
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| XLogP | 3.29 |
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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 | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 442.56 |
| LogP ≤ 5 | 3.29 |
| 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 acetylene;ethane;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate?
The IUPAC name of acetylene;ethane;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate (CID 177153410) is acetylene;ethane;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate.
What is the SMILES notation for acetylene;ethane;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate?
The canonical SMILES for acetylene;ethane;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate is C#C.C/C=N\N1Cc2c(cccc2N2CCCCC2)C(O)=C1C(=O)NCC(=O)OC.CC.
What is the InChIKey of acetylene;ethane;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate?
The InChIKey is FICHVXRVAPSONS-SYIUOSAVSA-N. The full InChI is InChI=1S/C20H26N4O4.C2H6.C2H2/c1-3-22-24-13-15-14(8-7-9-16(15)23-10-5-4-6-11-23)19(26)18(24)20(27)21-12-17(25)28-2;2*1-2/h3,7-9,26H,4-6,10-13H2,1-2H3,(H,21,27);1-2H3;1-2H/b22-3-;;.
What are the key properties of acetylene;ethane;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate?
acetylene;ethane;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate has a molecular weight of 442.56 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate is sourced from PubChem (CID 177153410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).