2-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;5-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;6-tert-butyl-3-(3-chloro-5-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-[3-(1-methylpyrrol-3-yl)phenyl]-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane
C108H139ClN10O2 — CID 158005435
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;5-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;6-tert-butyl-3-(3-chloro-5-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-[3-(1-methylpyrrol-3-yl)phenyl]-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)C1C2CN(c3cccc(-c4ccncc4)c3)CC21.CC(C)(C)C1C2CN(c3cccc(-c4cnco4)c3)CC21.CC(C)(C)C1C2CN(c3cccc(-c4ncco4)c3)CC21.Cc1cc(Cl)cc(N2CC3C(C2)C3C(C)(C)C)c1.Cc1ccc(N2CC3C(C2)C3C(C)(C)C)cc1.Cn1ccc(-c2cccc(N3CC4C(C3)C4C(C)(C)C)c2)c1
InChIInChI=1S/C20H26N2.C20H24N2.2C18H22N2O.C16H22ClN.C16H23N/c1-20(2,3)19-17-12-22(13-18(17)19)16-7-5-6-14(10-16)15-8-9-21(4)11-15;1-20(2,3)19-17-12-22(13-18(17)19)16-6-4-5-15(11-16)14-7-9-21-10-8-14;1-18(2,3)17-14-9-20(10-15(14)17)13-6-4-5-12(7-13)16-8-19-11-21-16;1-18(2,3)16-14-10-20(11-15(14)16)13-6-4-5-12(9-13)17-19-7-8-21-17;1-10-5-11(17)7-12(6-10)18-8-13-14(9-18)15(13)16(2,3)4;1-11-5-7-12(8-6-11)17-9-13-14(10-17)15(13)16(2,3)4/h5-11,17-19H,12-13H2,1-4H3;4-11,17-19H,12-13H2,1-3H3;4-8,11,14-15,17H,9-10H2,1-3H3;4-9,14-16H,10-11H2,1-3H3;5-7,13-15H,8-9H2,1-4H3;5-8,13-15H,9-10H2,1-4H3
InChIKeyFEFULAFJRPXVCG-UHFFFAOYSA-N
MW1644.82 g/mol
LogP25.14
Rot. Bonds10
About 2-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;5-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;6-tert-butyl-3-(3-chloro-5-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-[3-(1-methylpyrrol-3-yl)phenyl]-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane
2-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;5-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;6-tert-butyl-3-(3-chloro-5-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-[3-(1-methylpyrrol-3-yl)phenyl]-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 158005435) has the molecular formula C108H139ClN10O2 and a molecular weight of 1644.82 g/mol. Its IUPAC name is 2-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;5-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;6-tert-butyl-3-(3-chloro-5-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-[3-(1-methylpyrrol-3-yl)phenyl]-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane.
Molecular Properties
| Compound Name | 2-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;5-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;6-tert-butyl-3-(3-chloro-5-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-[3-(1-methylpyrrol-3-yl)phenyl]-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane |
|---|---|
| PubChem CID | 158005435 |
| Molecular Formula | C108H139ClN10O2 |
| Molecular Weight | 1644.82 g/mol |
| Exact Mass | 1643.08 |
| IUPAC Name | 2-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;5-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;6-tert-butyl-3-(3-chloro-5-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-[3-(1-methylpyrrol-3-yl)phenyl]-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane |
| SMILES | CC(C)(C)C1C2CN(c3cccc(-c4ccncc4)c3)CC21.CC(C)(C)C1C2CN(c3cccc(-c4cnco4)c3)CC21.CC(C)(C)C1C2CN(c3cccc(-c4ncco4)c3)CC21.Cc1cc(Cl)cc(N2CC3C(C2)C3C(C)(C)C)c1.Cc1ccc(N2CC3C(C2)C3C(C)(C)C)cc1.Cn1ccc(-c2cccc(N3CC4C(C3)C4C(C)(C)C)c2)c1 |
| InChI | InChI=1S/C20H26N2.C20H24N2.2C18H22N2O.C16H22ClN.C16H23N/c1-20(2,3)19-17-12-22(13-18(17)19)16-7-5-6-14(10-16)15-8-9-21(4)11-15;1-20(2,3)19-17-12-22(13-18(17)19)16-6-4-5-15(11-16)14-7-9-21-10-8-14;1-18(2,3)17-14-9-20(10-15(14)17)13-6-4-5-12(7-13)16-8-19-11-21-16;1-18(2,3)16-14-10-20(11-15(14)16)13-6-4-5-12(9-13)17-19-7-8-21-17;1-10-5-11(17)7-12(6-10)18-8-13-14(9-18)15(13)16(2,3)4;1-11-5-7-12(8-6-11)17-9-13-14(10-17)15(13)16(2,3)4/h5-11,17-19H,12-13H2,1-4H3;4-11,17-19H,12-13H2,1-3H3;4-8,11,14-15,17H,9-10H2,1-3H3;4-9,14-16H,10-11H2,1-3H3;5-7,13-15H,8-9H2,1-4H3;5-8,13-15H,9-10H2,1-4H3 |
| InChIKey | FEFULAFJRPXVCG-UHFFFAOYSA-N |
| XLogP | 25.14 |
| TPSA | 89.32 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 121 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1644.82 |
| LogP ≤ 5 | 25.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;5-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;6-tert-butyl-3-(3-chloro-5-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-[3-(1-methylpyrrol-3-yl)phenyl]-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 2-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;5-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;6-tert-butyl-3-(3-chloro-5-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-[3-(1-methylpyrrol-3-yl)phenyl]-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane (CID 158005435) is 2-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;5-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;6-tert-butyl-3-(3-chloro-5-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-[3-(1-methylpyrrol-3-yl)phenyl]-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 2-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;5-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;6-tert-butyl-3-(3-chloro-5-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-[3-(1-methylpyrrol-3-yl)phenyl]-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 2-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;5-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;6-tert-butyl-3-(3-chloro-5-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-[3-(1-methylpyrrol-3-yl)phenyl]-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane is CC(C)(C)C1C2CN(c3cccc(-c4ccncc4)c3)CC21.CC(C)(C)C1C2CN(c3cccc(-c4cnco4)c3)CC21.CC(C)(C)C1C2CN(c3cccc(-c4ncco4)c3)CC21.Cc1cc(Cl)cc(N2CC3C(C2)C3C(C)(C)C)c1.Cc1ccc(N2CC3C(C2)C3C(C)(C)C)cc1.Cn1ccc(-c2cccc(N3CC4C(C3)C4C(C)(C)C)c2)c1.
What is the InChIKey of 2-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;5-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;6-tert-butyl-3-(3-chloro-5-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-[3-(1-methylpyrrol-3-yl)phenyl]-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is FEFULAFJRPXVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2.C20H24N2.2C18H22N2O.C16H22ClN.C16H23N/c1-20(2,3)19-17-12-22(13-18(17)19)16-7-5-6-14(10-16)15-8-9-21(4)11-15;1-20(2,3)19-17-12-22(13-18(17)19)16-6-4-5-15(11-16)14-7-9-21-10-8-14;1-18(2,3)17-14-9-20(10-15(14)17)13-6-4-5-12(7-13)16-8-19-11-21-16;1-18(2,3)16-14-10-20(11-15(14)16)13-6-4-5-12(9-13)17-19-7-8-21-17;1-10-5-11(17)7-12(6-10)18-8-13-14(9-18)15(13)16(2,3)4;1-11-5-7-12(8-6-11)17-9-13-14(10-17)15(13)16(2,3)4/h5-11,17-19H,12-13H2,1-4H3;4-11,17-19H,12-13H2,1-3H3;4-8,11,14-15,17H,9-10H2,1-3H3;4-9,14-16H,10-11H2,1-3H3;5-7,13-15H,8-9H2,1-4H3;5-8,13-15H,9-10H2,1-4H3.
What are the key properties of 2-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;5-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;6-tert-butyl-3-(3-chloro-5-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-[3-(1-methylpyrrol-3-yl)phenyl]-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane?
2-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;5-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;6-tert-butyl-3-(3-chloro-5-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-[3-(1-methylpyrrol-3-yl)phenyl]-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 1644.82 g/mol, XLogP of 25.14, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;5-[3-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-1,3-oxazole;6-tert-butyl-3-(3-chloro-5-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-[3-(1-methylpyrrol-3-yl)phenyl]-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 158005435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158005435 — identifiers, structure, computed properties (public domain)
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