About tert-butyl 8-[6-[1-methyl-5-(1-oxo-1-propan-2-yloxypropan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
tert-butyl 8-[6-[1-methyl-5-(1-oxo-1-propan-2-yloxypropan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 67958462) has the molecular formula C30H39N5O5
and a molecular weight of 549.67 g/mol. Its IUPAC name is tert-butyl 8-[6-[1-methyl-5-(1-oxo-1-propan-2-yloxypropan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 8-[6-[1-methyl-5-(1-oxo-1-propan-2-yloxypropan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate |
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| PubChem CID | 67958462 |
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| Molecular Formula | C30H39N5O5 |
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| Molecular Weight | 549.67 g/mol |
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| Exact Mass | 549.30 |
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| IUPAC Name | tert-butyl 8-[6-[1-methyl-5-(1-oxo-1-propan-2-yloxypropan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate |
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| SMILES | CC(C)OC(=O)C(C)c1ccc2c(c1)c(-c1cncc(OC3CN(C(=O)OC(C)(C)C)CCC34CC4)n1)nn2C |
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| InChI | InChI=1S/C30H39N5O5/c1-18(2)38-27(36)19(3)20-8-9-23-21(14-20)26(33-34(23)7)22-15-31-16-25(32-22)39-24-17-35(13-12-30(24)10-11-30)28(37)40-29(4,5)6/h8-9,14-16,18-19,24H,10-13,17H2,1-7H3 |
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| InChIKey | XHEKBIMTNLPHCX-UHFFFAOYSA-N |
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| XLogP | 5.25 |
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| TPSA | 108.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.67 |
| LogP ≤ 5 | 5.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze tert-butyl 8-[6-[1-methyl-5-(1-oxo-1-propan-2-yloxypropan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 8-[6-[1-methyl-5-(1-oxo-1-propan-2-yloxypropan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of tert-butyl 8-[6-[1-methyl-5-(1-oxo-1-propan-2-yloxypropan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate (CID 67958462) is tert-butyl 8-[6-[1-methyl-5-(1-oxo-1-propan-2-yloxypropan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 8-[6-[1-methyl-5-(1-oxo-1-propan-2-yloxypropan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for tert-butyl 8-[6-[1-methyl-5-(1-oxo-1-propan-2-yloxypropan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate is CC(C)OC(=O)C(C)c1ccc2c(c1)c(-c1cncc(OC3CN(C(=O)OC(C)(C)C)CCC34CC4)n1)nn2C.
What is the InChIKey of tert-butyl 8-[6-[1-methyl-5-(1-oxo-1-propan-2-yloxypropan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is XHEKBIMTNLPHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O5/c1-18(2)38-27(36)19(3)20-8-9-23-21(14-20)26(33-34(23)7)22-15-31-16-25(32-22)39-24-17-35(13-12-30(24)10-11-30)28(37)40-29(4,5)6/h8-9,14-16,18-19,24H,10-13,17H2,1-7H3.
What are the key properties of tert-butyl 8-[6-[1-methyl-5-(1-oxo-1-propan-2-yloxypropan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
tert-butyl 8-[6-[1-methyl-5-(1-oxo-1-propan-2-yloxypropan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 549.67 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[6-[1-methyl-5-(1-oxo-1-propan-2-yloxypropan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 67958462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).