About [3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[4-hydroxy-3-(hydroxymethyl)butoxy]-2-pyridinyl]methanone
[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[4-hydroxy-3-(hydroxymethyl)butoxy]-2-pyridinyl]methanone (PubChem CID 59634117) has the molecular formula C31H36N2O6
and a molecular weight of 532.64 g/mol. Its IUPAC name is [3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[4-hydroxy-3-(hydroxymethyl)butoxy]-2-pyridinyl]methanone.
Molecular Properties
| Compound Name | [3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[4-hydroxy-3-(hydroxymethyl)butoxy]-2-pyridinyl]methanone |
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| PubChem CID | 59634117 |
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| Molecular Formula | C31H36N2O6 |
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| Molecular Weight | 532.64 g/mol |
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| Exact Mass | 532.26 |
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| IUPAC Name | [3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[4-hydroxy-3-(hydroxymethyl)butoxy]-2-pyridinyl]methanone |
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| SMILES | COc1cc(C2CN(C(=O)c3cc(OCCC(CO)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1 |
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| InChI | InChI=1S/C31H36N2O6/c1-37-30-14-25(8-9-29(30)39-20-21-2-4-23(5-3-21)24-6-7-24)26-16-33(17-26)31(36)28-15-27(10-12-32-28)38-13-11-22(18-34)19-35/h2-5,8-10,12,14-15,22,24,26,34-35H,6-7,11,13,16-20H2,1H3 |
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| InChIKey | TZTCUTNCMIFVNI-UHFFFAOYSA-N |
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| XLogP | 4.16 |
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| TPSA | 101.35 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 532.64 |
| LogP ≤ 5 | 4.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[4-hydroxy-3-(hydroxymethyl)butoxy]-2-pyridinyl]methanone?
The IUPAC name of [3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[4-hydroxy-3-(hydroxymethyl)butoxy]-2-pyridinyl]methanone (CID 59634117) is [3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[4-hydroxy-3-(hydroxymethyl)butoxy]-2-pyridinyl]methanone.
What is the SMILES notation for [3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[4-hydroxy-3-(hydroxymethyl)butoxy]-2-pyridinyl]methanone?
The canonical SMILES for [3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[4-hydroxy-3-(hydroxymethyl)butoxy]-2-pyridinyl]methanone is COc1cc(C2CN(C(=O)c3cc(OCCC(CO)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1.
What is the InChIKey of [3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[4-hydroxy-3-(hydroxymethyl)butoxy]-2-pyridinyl]methanone?
The InChIKey is TZTCUTNCMIFVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O6/c1-37-30-14-25(8-9-29(30)39-20-21-2-4-23(5-3-21)24-6-7-24)26-16-33(17-26)31(36)28-15-27(10-12-32-28)38-13-11-22(18-34)19-35/h2-5,8-10,12,14-15,22,24,26,34-35H,6-7,11,13,16-20H2,1H3.
What are the key properties of [3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[4-hydroxy-3-(hydroxymethyl)butoxy]-2-pyridinyl]methanone?
[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[4-hydroxy-3-(hydroxymethyl)butoxy]-2-pyridinyl]methanone has a molecular weight of 532.64 g/mol, XLogP of 4.16, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[4-hydroxy-3-(hydroxymethyl)butoxy]-2-pyridinyl]methanone is sourced from PubChem (CID 59634117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).