About 2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide
2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide (PubChem CID 135371940) has the molecular formula C27H35N5O2
and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide.
Molecular Properties
| Compound Name | 2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide |
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| PubChem CID | 135371940 |
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| Molecular Formula | C27H35N5O2 |
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| Molecular Weight | 461.61 g/mol |
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| Exact Mass | 461.28 |
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| IUPAC Name | 2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide |
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| SMILES | CCC(C(N)=O)=C(CC)c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)o1 |
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| InChI | InChI=1S/C27H35N5O2/c1-3-19(20(4-2)27(28)33)25-9-10-26(34-25)24-17-23(21-18-29-13-11-22(21)31-24)30-12-8-16-32-14-6-5-7-15-32/h9-11,13,17-18H,3-8,12,14-16H2,1-2H3,(H2,28,33)(H,30,31) |
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| InChIKey | WKRYMWBWEHNDDQ-UHFFFAOYSA-N |
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| XLogP | 5.24 |
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| TPSA | 97.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 461.61 |
| LogP ≤ 5 | 5.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide?
The IUPAC name of 2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide (CID 135371940) is 2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide.
What is the SMILES notation for 2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide?
The canonical SMILES for 2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide is CCC(C(N)=O)=C(CC)c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)o1.
What is the InChIKey of 2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide?
The InChIKey is WKRYMWBWEHNDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-3-19(20(4-2)27(28)33)25-9-10-26(34-25)24-17-23(21-18-29-13-11-22(21)31-24)30-12-8-16-32-14-6-5-7-15-32/h9-11,13,17-18H,3-8,12,14-16H2,1-2H3,(H2,28,33)(H,30,31).
What are the key properties of 2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide?
2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide has a molecular weight of 461.61 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]furan-2-yl]pent-2-enamide is sourced from PubChem (CID 135371940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).