About tert-butyl 6-[[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate
tert-butyl 6-[[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 165371226) has the molecular formula C31H36N6O3
and a molecular weight of 540.67 g/mol. Its IUPAC name is tert-butyl 6-[[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 6-[[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate |
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| PubChem CID | 165371226 |
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| Molecular Formula | C31H36N6O3 |
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| Molecular Weight | 540.67 g/mol |
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| Exact Mass | 540.28 |
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| IUPAC Name | tert-butyl 6-[[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate |
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| SMILES | Cn1c2ccncc2c2ccc(-c3cnc(OC4CC(NC5CC6(C5)CN(C(=O)OC(C)(C)C)C6)C4)nc3)cc21 |
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| InChI | InChI=1S/C31H36N6O3/c1-30(2,3)40-29(38)37-17-31(18-37)12-22(13-31)35-21-10-23(11-21)39-28-33-14-20(15-34-28)19-5-6-24-25-16-32-8-7-26(25)36(4)27(24)9-19/h5-9,14-16,21-23,35H,10-13,17-18H2,1-4H3 |
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| InChIKey | ZULOSENWIVNRFD-UHFFFAOYSA-N |
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| XLogP | 5.08 |
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| TPSA | 94.40 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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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 | 540.67 |
| LogP ≤ 5 | 5.08 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'} |
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Analyze tert-butyl 6-[[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 6-[[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate (CID 165371226) is tert-butyl 6-[[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate is Cn1c2ccncc2c2ccc(-c3cnc(OC4CC(NC5CC6(C5)CN(C(=O)OC(C)(C)C)C6)C4)nc3)cc21.
What is the InChIKey of tert-butyl 6-[[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is ZULOSENWIVNRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-30(2,3)40-29(38)37-17-31(18-37)12-22(13-31)35-21-10-23(11-21)39-28-33-14-20(15-34-28)19-5-6-24-25-16-32-8-7-26(25)36(4)27(24)9-19/h5-9,14-16,21-23,35H,10-13,17-18H2,1-4H3.
What are the key properties of tert-butyl 6-[[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 540.67 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyrimidin-2-yl]oxycyclobutyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 165371226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).