About but-1-yne;ethanimine;methyl 2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetate
but-1-yne;ethanimine;methyl 2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetate (PubChem CID 177153712) has the molecular formula C23H32N4O5
and a molecular weight of 444.53 g/mol. Its IUPAC name is but-1-yne;ethanimine;methyl 2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetate.
Molecular Properties
| Compound Name | but-1-yne;ethanimine;methyl 2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetate |
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| PubChem CID | 177153712 |
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| Molecular Formula | C23H32N4O5 |
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| Molecular Weight | 444.53 g/mol |
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| Exact Mass | 444.24 |
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| IUPAC Name | but-1-yne;ethanimine;methyl 2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetate |
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| SMILES | C#CCC.COC(=O)CNC(=O)C1=C(O)c2cccc(N3CCOCC3)c2CN1.[H]/N=C/C |
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| InChI | InChI=1S/C17H21N3O5.C4H6.C2H5N/c1-24-14(21)10-19-17(23)15-16(22)11-3-2-4-13(12(11)9-18-15)20-5-7-25-8-6-20;1-3-4-2;1-2-3/h2-4,18,22H,5-10H2,1H3,(H,19,23);1H,4H2,2H3;2-3H,1H3/b;;3-2+ |
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| InChIKey | DTAWNGVUOOBEFQ-CITOEQSFSA-N |
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| XLogP | 1.83 |
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| TPSA | 123.98 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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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 | 444.53 |
| LogP ≤ 5 | 1.83 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
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;ethanimine;methyl 2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetate?
The IUPAC name of but-1-yne;ethanimine;methyl 2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetate (CID 177153712) is but-1-yne;ethanimine;methyl 2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetate.
What is the SMILES notation for but-1-yne;ethanimine;methyl 2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetate?
The canonical SMILES for but-1-yne;ethanimine;methyl 2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetate is C#CCC.COC(=O)CNC(=O)C1=C(O)c2cccc(N3CCOCC3)c2CN1.[H]/N=C/C.
What is the InChIKey of but-1-yne;ethanimine;methyl 2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetate?
The InChIKey is DTAWNGVUOOBEFQ-CITOEQSFSA-N. The full InChI is InChI=1S/C17H21N3O5.C4H6.C2H5N/c1-24-14(21)10-19-17(23)15-16(22)11-3-2-4-13(12(11)9-18-15)20-5-7-25-8-6-20;1-3-4-2;1-2-3/h2-4,18,22H,5-10H2,1H3,(H,19,23);1H,4H2,2H3;2-3H,1H3/b;;3-2+.
What are the key properties of but-1-yne;ethanimine;methyl 2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetate?
but-1-yne;ethanimine;methyl 2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetate has a molecular weight of 444.53 g/mol, XLogP of 1.83, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-yne;ethanimine;methyl 2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetate is sourced from PubChem (CID 177153712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).