About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 66719910) has the molecular formula C30H30N6O4
and a molecular weight of 538.61 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide |
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| PubChem CID | 66719910 |
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| Molecular Formula | C30H30N6O4 |
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| Molecular Weight | 538.61 g/mol |
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| Exact Mass | 538.23 |
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| IUPAC Name | N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide |
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| SMILES | NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccc(CN3CCOCC3)cc2)n1 |
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| InChI | InChI=1S/C30H30N6O4/c31-28(38)27(37)26(19-21-5-2-1-3-6-21)33-30(39)24-7-4-13-32-29(24)36-14-12-25(34-36)23-10-8-22(9-11-23)20-35-15-17-40-18-16-35/h1-14,26H,15-20H2,(H2,31,38)(H,33,39) |
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| InChIKey | LNLFHMPFYGTZGO-UHFFFAOYSA-N |
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| XLogP | 2.16 |
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| TPSA | 132.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 538.61 |
| LogP ≤ 5 | 2.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide (CID 66719910) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccc(CN3CCOCC3)cc2)n1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is LNLFHMPFYGTZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4/c31-28(38)27(37)26(19-21-5-2-1-3-6-21)33-30(39)24-7-4-13-32-29(24)36-14-12-25(34-36)23-10-8-22(9-11-23)20-35-15-17-40-18-16-35/h1-14,26H,15-20H2,(H2,31,38)(H,33,39).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 538.61 g/mol, XLogP of 2.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 66719910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).