About 3-(3-hydroxypropylamino)-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one
3-(3-hydroxypropylamino)-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one (PubChem CID 11992528) has the molecular formula C21H27N5O4
and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-(3-hydroxypropylamino)-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one.
Molecular Properties
| Compound Name | 3-(3-hydroxypropylamino)-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one |
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| PubChem CID | 11992528 |
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| Molecular Formula | C21H27N5O4 |
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| Molecular Weight | 413.48 g/mol |
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| Exact Mass | 413.21 |
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| IUPAC Name | 3-(3-hydroxypropylamino)-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one |
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| SMILES | CCCOCCn1c(=O)c(NCCCO)nc2cnc(-c3ccc(OC)nc3)cc21 |
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| InChI | InChI=1S/C21H27N5O4/c1-3-10-30-11-8-26-18-12-16(15-5-6-19(29-2)24-13-15)23-14-17(18)25-20(21(26)28)22-7-4-9-27/h5-6,12-14,27H,3-4,7-11H2,1-2H3,(H,22,25) |
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| InChIKey | CJSDBNCLEJAPLO-UHFFFAOYSA-N |
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| XLogP | 2.08 |
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| TPSA | 111.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 30 |
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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 | 413.48 |
| LogP ≤ 5 | 2.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(3-hydroxypropylamino)-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one?
The IUPAC name of 3-(3-hydroxypropylamino)-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one (CID 11992528) is 3-(3-hydroxypropylamino)-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one.
What is the SMILES notation for 3-(3-hydroxypropylamino)-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one?
The canonical SMILES for 3-(3-hydroxypropylamino)-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one is CCCOCCn1c(=O)c(NCCCO)nc2cnc(-c3ccc(OC)nc3)cc21.
What is the InChIKey of 3-(3-hydroxypropylamino)-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one?
The InChIKey is CJSDBNCLEJAPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-3-10-30-11-8-26-18-12-16(15-5-6-19(29-2)24-13-15)23-14-17(18)25-20(21(26)28)22-7-4-9-27/h5-6,12-14,27H,3-4,7-11H2,1-2H3,(H,22,25).
What are the key properties of 3-(3-hydroxypropylamino)-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one?
3-(3-hydroxypropylamino)-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one has a molecular weight of 413.48 g/mol, XLogP of 2.08, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropylamino)-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one is sourced from PubChem (CID 11992528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).