About N-cyclohexyl-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide
N-cyclohexyl-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide (PubChem CID 44537954) has the molecular formula C28H41N5O5
and a molecular weight of 527.67 g/mol. Its IUPAC name is N-cyclohexyl-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide.
Molecular Properties
| Compound Name | N-cyclohexyl-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide |
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| PubChem CID | 44537954 |
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| Molecular Formula | C28H41N5O5 |
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| Molecular Weight | 527.67 g/mol |
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| Exact Mass | 527.31 |
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| IUPAC Name | N-cyclohexyl-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide |
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| SMILES | O=C(CCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)N(OCCN1CCOCC1)C1CCCCC1 |
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| InChI | InChI=1S/C28H41N5O5/c34-24(33(23-8-4-3-5-9-23)38-21-18-32-16-19-37-20-17-32)10-6-1-2-7-13-30-25-26(28(36)27(25)35)31-22-11-14-29-15-12-22/h11-12,14-15,23,30H,1-10,13,16-21H2,(H,29,31) |
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| InChIKey | BUGIJUZUOVPQOJ-UHFFFAOYSA-N |
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| XLogP | 3.21 |
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| TPSA | 113.10 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 527.67 |
| LogP ≤ 5 | 3.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-cyclohexyl-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide?
The IUPAC name of N-cyclohexyl-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide (CID 44537954) is N-cyclohexyl-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide.
What is the SMILES notation for N-cyclohexyl-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide?
The canonical SMILES for N-cyclohexyl-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide is O=C(CCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)N(OCCN1CCOCC1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide?
The InChIKey is BUGIJUZUOVPQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O5/c34-24(33(23-8-4-3-5-9-23)38-21-18-32-16-19-37-20-17-32)10-6-1-2-7-13-30-25-26(28(36)27(25)35)31-22-11-14-29-15-12-22/h11-12,14-15,23,30H,1-10,13,16-21H2,(H,29,31).
What are the key properties of N-cyclohexyl-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide?
N-cyclohexyl-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide has a molecular weight of 527.67 g/mol, XLogP of 3.21, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide is sourced from PubChem (CID 44537954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).