About 2-(3,6-dihydro-2H-pyran-4-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
2-(3,6-dihydro-2H-pyran-4-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine (PubChem CID 118613660) has the molecular formula C28H40N4O3
and a molecular weight of 480.65 g/mol. Its IUPAC name is 2-(3,6-dihydro-2H-pyran-4-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine.
Molecular Properties
| Compound Name | 2-(3,6-dihydro-2H-pyran-4-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine |
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| PubChem CID | 118613660 |
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| Molecular Formula | C28H40N4O3 |
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| Molecular Weight | 480.65 g/mol |
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| Exact Mass | 480.31 |
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| IUPAC Name | 2-(3,6-dihydro-2H-pyran-4-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine |
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| SMILES | COc1cc2c(NC3CCN(C)CC3)cc(C3=CCOCC3)nc2cc1OCCCN1CCCC1 |
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| InChI | InChI=1S/C28H40N4O3/c1-31-13-6-22(7-14-31)29-25-19-24(21-8-16-34-17-9-21)30-26-20-28(27(33-2)18-23(25)26)35-15-5-12-32-10-3-4-11-32/h8,18-20,22H,3-7,9-17H2,1-2H3,(H,29,30) |
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| InChIKey | KUEVRQLZRITNEE-UHFFFAOYSA-N |
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| XLogP | 4.42 |
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| TPSA | 59.09 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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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 | 480.65 |
| LogP ≤ 5 | 4.42 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(3,6-dihydro-2H-pyran-4-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
The IUPAC name of 2-(3,6-dihydro-2H-pyran-4-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine (CID 118613660) is 2-(3,6-dihydro-2H-pyran-4-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine.
What is the SMILES notation for 2-(3,6-dihydro-2H-pyran-4-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
The canonical SMILES for 2-(3,6-dihydro-2H-pyran-4-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine is COc1cc2c(NC3CCN(C)CC3)cc(C3=CCOCC3)nc2cc1OCCCN1CCCC1.
What is the InChIKey of 2-(3,6-dihydro-2H-pyran-4-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
The InChIKey is KUEVRQLZRITNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3/c1-31-13-6-22(7-14-31)29-25-19-24(21-8-16-34-17-9-21)30-26-20-28(27(33-2)18-23(25)26)35-15-5-12-32-10-3-4-11-32/h8,18-20,22H,3-7,9-17H2,1-2H3,(H,29,30).
What are the key properties of 2-(3,6-dihydro-2H-pyran-4-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
2-(3,6-dihydro-2H-pyran-4-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine has a molecular weight of 480.65 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dihydro-2H-pyran-4-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine is sourced from PubChem (CID 118613660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).