About [1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-4-(hydroxymethyl)piperidin-4-yl]methanol
[1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-4-(hydroxymethyl)piperidin-4-yl]methanol (PubChem CID 138562485) has the molecular formula C28H33FN4O5
and a molecular weight of 524.59 g/mol. Its IUPAC name is [1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-4-(hydroxymethyl)piperidin-4-yl]methanol.
Molecular Properties
| Compound Name | [1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-4-(hydroxymethyl)piperidin-4-yl]methanol |
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| PubChem CID | 138562485 |
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| Molecular Formula | C28H33FN4O5 |
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| Molecular Weight | 524.59 g/mol |
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| Exact Mass | 524.24 |
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| IUPAC Name | [1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-4-(hydroxymethyl)piperidin-4-yl]methanol |
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| SMILES | COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCC(CO)(CO)CC1 |
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| InChI | InChI=1S/C28H33FN4O5/c1-18-12-19-21(32-18)4-5-23(26(19)29)38-27-20-13-24(36-2)25(14-22(20)30-17-31-27)37-11-3-8-33-9-6-28(15-34,16-35)7-10-33/h4-5,12-14,17,32,34-35H,3,6-11,15-16H2,1-2H3 |
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| InChIKey | BMTDMPCSMBKKPW-UHFFFAOYSA-N |
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| XLogP | 4.20 |
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| TPSA | 112.96 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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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 | 524.59 |
| LogP ≤ 5 | 4.20 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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 [1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-4-(hydroxymethyl)piperidin-4-yl]methanol?
The IUPAC name of [1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-4-(hydroxymethyl)piperidin-4-yl]methanol (CID 138562485) is [1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-4-(hydroxymethyl)piperidin-4-yl]methanol.
What is the SMILES notation for [1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-4-(hydroxymethyl)piperidin-4-yl]methanol?
The canonical SMILES for [1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-4-(hydroxymethyl)piperidin-4-yl]methanol is COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCC(CO)(CO)CC1.
What is the InChIKey of [1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-4-(hydroxymethyl)piperidin-4-yl]methanol?
The InChIKey is BMTDMPCSMBKKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O5/c1-18-12-19-21(32-18)4-5-23(26(19)29)38-27-20-13-24(36-2)25(14-22(20)30-17-31-27)37-11-3-8-33-9-6-28(15-34,16-35)7-10-33/h4-5,12-14,17,32,34-35H,3,6-11,15-16H2,1-2H3.
What are the key properties of [1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-4-(hydroxymethyl)piperidin-4-yl]methanol?
[1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-4-(hydroxymethyl)piperidin-4-yl]methanol has a molecular weight of 524.59 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-4-(hydroxymethyl)piperidin-4-yl]methanol is sourced from PubChem (CID 138562485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).