About [5-[2-[2-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-5-yl]ethoxy]-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol
[5-[2-[2-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-5-yl]ethoxy]-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol (PubChem CID 135273497) has the molecular formula C51H61N11O7
and a molecular weight of 940.12 g/mol. Its IUPAC name is [5-[2-[2-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-5-yl]ethoxy]-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol.
Molecular Properties
| Compound Name | [5-[2-[2-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-5-yl]ethoxy]-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol |
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| PubChem CID | 135273497 |
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| Molecular Formula | C51H61N11O7 |
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| Molecular Weight | 940.12 g/mol |
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| Exact Mass | 939.48 |
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| IUPAC Name | [5-[2-[2-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-5-yl]ethoxy]-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol |
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| SMILES | COc1nc(N2CC3CC2CO3)cc(-n2ncc3cc(CCOc4nc(N5CC6(CO)CC5CO6)cc(-n5ncc6cc(C)c(C7CCOCC7)cc65)n4)c(C4CCN(C5CCOC5)CC4)cc32)n1 |
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| InChI | InChI=1S/C51H61N11O7/c1-31-15-35-23-52-61(43(35)18-41(31)33-5-11-65-12-6-33)48-21-46(60-29-51(30-63)22-39(60)28-69-51)55-50(57-48)67-14-7-34-16-36-24-53-62(44(36)19-42(34)32-3-9-58(10-4-32)37-8-13-66-26-37)47-20-45(54-49(56-47)64-2)59-25-40-17-38(59)27-68-40/h15-16,18-21,23-24,32-33,37-40,63H,3-14,17,22,25-30H2,1-2H3 |
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| InChIKey | KFNVMUPPXMNULI-UHFFFAOYSA-N |
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| XLogP | 5.06 |
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| TPSA | 172.53 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 69 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 940.12 |
| LogP ≤ 5 | 5.06 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 18 |
Analyze [5-[2-[2-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-5-yl]ethoxy]-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol with MolForge
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Frequently Asked Questions
What is the IUPAC name of [5-[2-[2-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-5-yl]ethoxy]-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol?
The IUPAC name of [5-[2-[2-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-5-yl]ethoxy]-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol (CID 135273497) is [5-[2-[2-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-5-yl]ethoxy]-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol.
What is the SMILES notation for [5-[2-[2-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-5-yl]ethoxy]-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol?
The canonical SMILES for [5-[2-[2-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-5-yl]ethoxy]-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol is COc1nc(N2CC3CC2CO3)cc(-n2ncc3cc(CCOc4nc(N5CC6(CO)CC5CO6)cc(-n5ncc6cc(C)c(C7CCOCC7)cc65)n4)c(C4CCN(C5CCOC5)CC4)cc32)n1.
What is the InChIKey of [5-[2-[2-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-5-yl]ethoxy]-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol?
The InChIKey is KFNVMUPPXMNULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61N11O7/c1-31-15-35-23-52-61(43(35)18-41(31)33-5-11-65-12-6-33)48-21-46(60-29-51(30-63)22-39(60)28-69-51)55-50(57-48)67-14-7-34-16-36-24-53-62(44(36)19-42(34)32-3-9-58(10-4-32)37-8-13-66-26-37)47-20-45(54-49(56-47)64-2)59-25-40-17-38(59)27-68-40/h15-16,18-21,23-24,32-33,37-40,63H,3-14,17,22,25-30H2,1-2H3.
What are the key properties of [5-[2-[2-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-5-yl]ethoxy]-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol?
[5-[2-[2-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-5-yl]ethoxy]-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol has a molecular weight of 940.12 g/mol, XLogP of 5.06, 13 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[2-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-5-yl]ethoxy]-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol is sourced from PubChem (CID 135273497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).