About [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindol-5-yl]-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-1-yl]methanone
[3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindol-5-yl]-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-1-yl]methanone (PubChem CID 57378511) has the molecular formula C28H33N5O4
and a molecular weight of 503.60 g/mol. Its IUPAC name is [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindol-5-yl]-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindol-5-yl]-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-1-yl]methanone |
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| PubChem CID | 57378511 |
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| Molecular Formula | C28H33N5O4 |
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| Molecular Weight | 503.60 g/mol |
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| Exact Mass | 503.25 |
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| IUPAC Name | [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindol-5-yl]-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-1-yl]methanone |
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| SMILES | COc1cc2c(cc1C(=O)N1CCC(Cc3coc(C)n3)CC1)c(-c1ccnc(C(C)(C)O)n1)cn2C |
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| InChI | InChI=1S/C28H33N5O4/c1-17-30-19(16-37-17)12-18-7-10-33(11-8-18)26(34)21-13-20-22(15-32(4)24(20)14-25(21)36-5)23-6-9-29-27(31-23)28(2,3)35/h6,9,13-16,18,35H,7-8,10-12H2,1-5H3 |
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| InChIKey | MLHFEMMQAJUEQC-UHFFFAOYSA-N |
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| XLogP | 4.26 |
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| TPSA | 106.51 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.60 |
| LogP ≤ 5 | 4.26 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindol-5-yl]-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindol-5-yl]-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-1-yl]methanone?
The IUPAC name of [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindol-5-yl]-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-1-yl]methanone (CID 57378511) is [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindol-5-yl]-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindol-5-yl]-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindol-5-yl]-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-1-yl]methanone is COc1cc2c(cc1C(=O)N1CCC(Cc3coc(C)n3)CC1)c(-c1ccnc(C(C)(C)O)n1)cn2C.
What is the InChIKey of [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindol-5-yl]-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-1-yl]methanone?
The InChIKey is MLHFEMMQAJUEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-17-30-19(16-37-17)12-18-7-10-33(11-8-18)26(34)21-13-20-22(15-32(4)24(20)14-25(21)36-5)23-6-9-29-27(31-23)28(2,3)35/h6,9,13-16,18,35H,7-8,10-12H2,1-5H3.
What are the key properties of [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindol-5-yl]-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-1-yl]methanone?
[3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindol-5-yl]-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-1-yl]methanone has a molecular weight of 503.60 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindol-5-yl]-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 57378511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).