About (4E)-4-[3-[4-[bis[2-[methyl(pyrrolidin-1-yl)amino]ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one
(4E)-4-[3-[4-[bis[2-[methyl(pyrrolidin-1-yl)amino]ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one (PubChem CID 154595566) has the molecular formula C32H47N7O4
and a molecular weight of 593.77 g/mol. Its IUPAC name is (4E)-4-[3-[4-[bis[2-[methyl(pyrrolidin-1-yl)amino]ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one.
Molecular Properties
| Compound Name | (4E)-4-[3-[4-[bis[2-[methyl(pyrrolidin-1-yl)amino]ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one |
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| PubChem CID | 154595566 |
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| Molecular Formula | C32H47N7O4 |
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| Molecular Weight | 593.77 g/mol |
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| Exact Mass | 593.37 |
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| IUPAC Name | (4E)-4-[3-[4-[bis[2-[methyl(pyrrolidin-1-yl)amino]ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one |
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| SMILES | CC1=NN(C(C)(C)C)C(=O)/C1=C1/C(=O)C(c2ccc(N(CCN(C)N3CCCC3)CCN(C)N3CCCC3)cc2O)=C1O |
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| InChI | InChI=1S/C32H47N7O4/c1-22-26(31(43)39(33-22)32(2,3)4)28-29(41)27(30(28)42)24-12-11-23(21-25(24)40)36(19-17-34(5)37-13-7-8-14-37)20-18-35(6)38-15-9-10-16-38/h11-12,21,40-41H,7-10,13-20H2,1-6H3/b28-26+ |
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| InChIKey | XXEZQUDTUVQSIP-BYCLXTJYSA-N |
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| XLogP | 3.25 |
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| TPSA | 106.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 593.77 |
| LogP ≤ 5 | 3.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (4E)-4-[3-[4-[bis[2-[methyl(pyrrolidin-1-yl)amino]ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (4E)-4-[3-[4-[bis[2-[methyl(pyrrolidin-1-yl)amino]ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one?
The IUPAC name of (4E)-4-[3-[4-[bis[2-[methyl(pyrrolidin-1-yl)amino]ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one (CID 154595566) is (4E)-4-[3-[4-[bis[2-[methyl(pyrrolidin-1-yl)amino]ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[3-[4-[bis[2-[methyl(pyrrolidin-1-yl)amino]ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-4-[3-[4-[bis[2-[methyl(pyrrolidin-1-yl)amino]ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one is CC1=NN(C(C)(C)C)C(=O)/C1=C1/C(=O)C(c2ccc(N(CCN(C)N3CCCC3)CCN(C)N3CCCC3)cc2O)=C1O.
What is the InChIKey of (4E)-4-[3-[4-[bis[2-[methyl(pyrrolidin-1-yl)amino]ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one?
The InChIKey is XXEZQUDTUVQSIP-BYCLXTJYSA-N. The full InChI is InChI=1S/C32H47N7O4/c1-22-26(31(43)39(33-22)32(2,3)4)28-29(41)27(30(28)42)24-12-11-23(21-25(24)40)36(19-17-34(5)37-13-7-8-14-37)20-18-35(6)38-15-9-10-16-38/h11-12,21,40-41H,7-10,13-20H2,1-6H3/b28-26+.
What are the key properties of (4E)-4-[3-[4-[bis[2-[methyl(pyrrolidin-1-yl)amino]ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one?
(4E)-4-[3-[4-[bis[2-[methyl(pyrrolidin-1-yl)amino]ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one has a molecular weight of 593.77 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[3-[4-[bis[2-[methyl(pyrrolidin-1-yl)amino]ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one is sourced from PubChem (CID 154595566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).