About 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;prop-1-yne
2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;prop-1-yne (PubChem CID 177153925) has the molecular formula C28H32N4O4
and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;prop-1-yne.
Molecular Properties
| Compound Name | 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;prop-1-yne |
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| PubChem CID | 177153925 |
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| Molecular Formula | C28H32N4O4 |
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| Molecular Weight | 488.59 g/mol |
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| Exact Mass | 488.24 |
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| IUPAC Name | 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;prop-1-yne |
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| SMILES | C#CC.C/C=N\N1Cc2c(cccc2N2CCC(c3ccccc3)CC2)C(O)=C1C(=O)NCC(=O)O |
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| InChI | InChI=1S/C25H28N4O4.C3H4/c1-2-27-29-16-20-19(24(32)23(29)25(33)26-15-22(30)31)9-6-10-21(20)28-13-11-18(12-14-28)17-7-4-3-5-8-17;1-3-2/h2-10,18,32H,11-16H2,1H3,(H,26,33)(H,30,31);1H,2H3/b27-2-; |
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| InChIKey | WCBBLLGCAUAGSY-UDMRXGPFSA-N |
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| XLogP | 3.96 |
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| TPSA | 105.47 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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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 | 488.59 |
| LogP ≤ 5 | 3.96 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;prop-1-yne?
The IUPAC name of 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;prop-1-yne (CID 177153925) is 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;prop-1-yne.
What is the SMILES notation for 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;prop-1-yne?
The canonical SMILES for 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;prop-1-yne is C#CC.C/C=N\N1Cc2c(cccc2N2CCC(c3ccccc3)CC2)C(O)=C1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;prop-1-yne?
The InChIKey is WCBBLLGCAUAGSY-UDMRXGPFSA-N. The full InChI is InChI=1S/C25H28N4O4.C3H4/c1-2-27-29-16-20-19(24(32)23(29)25(33)26-15-22(30)31)9-6-10-21(20)28-13-11-18(12-14-28)17-7-4-3-5-8-17;1-3-2/h2-10,18,32H,11-16H2,1H3,(H,26,33)(H,30,31);1H,2H3/b27-2-;.
What are the key properties of 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;prop-1-yne?
2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;prop-1-yne has a molecular weight of 488.59 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetic acid;prop-1-yne is sourced from PubChem (CID 177153925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).