About tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate
tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate (PubChem CID 90463542) has the molecular formula C28H49N5O4
and a molecular weight of 519.73 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate |
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| PubChem CID | 90463542 |
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| Molecular Formula | C28H49N5O4 |
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| Molecular Weight | 519.73 g/mol |
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| Exact Mass | 519.38 |
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| IUPAC Name | tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate |
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| SMILES | CC(C)CC(=O)N1CCC(c2nn([C@H]3CCCCO3)cc2CN(C)CCN(C)C(=O)OC(C)(C)C)CC1 |
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| InChI | InChI=1S/C28H49N5O4/c1-21(2)18-24(34)32-13-11-22(12-14-32)26-23(20-33(29-26)25-10-8-9-17-36-25)19-30(6)15-16-31(7)27(35)37-28(3,4)5/h20-22,25H,8-19H2,1-7H3/t25-/m1/s1 |
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| InChIKey | SOOLVGAKDIREPM-RUZDIDTESA-N |
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| XLogP | 4.63 |
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| TPSA | 80.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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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 | 519.73 |
| LogP ≤ 5 | 4.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate (CID 90463542) is tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate is CC(C)CC(=O)N1CCC(c2nn([C@H]3CCCCO3)cc2CN(C)CCN(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate?
The InChIKey is SOOLVGAKDIREPM-RUZDIDTESA-N. The full InChI is InChI=1S/C28H49N5O4/c1-21(2)18-24(34)32-13-11-22(12-14-32)26-23(20-33(29-26)25-10-8-9-17-36-25)19-30(6)15-16-31(7)27(35)37-28(3,4)5/h20-22,25H,8-19H2,1-7H3/t25-/m1/s1.
What are the key properties of tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate has a molecular weight of 519.73 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl]amino]ethyl]carbamate is sourced from PubChem (CID 90463542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).