(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrazin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridazin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;ethane

C122H206N18 — CID 158660468

About (1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrazin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridazin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;ethane

(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrazin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridazin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;ethane (PubChem CID 158660468) has the molecular formula C122H206N18 and a molecular weight of 1925.12 g/mol. Its IUPAC name is (1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrazin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridazin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;ethane.

Molecular Properties

• Compound Name: (1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrazin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridazin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;ethane
• PubChem CID: 158660468
• Molecular Formula: C122H206N18
• Molecular Weight: 1925.12 g/mol
• Exact Mass: 1923.67
• IUPAC Name: (1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrazin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridazin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;ethane
• SMILES: CC.CC.CC.CC.CC.CC.CC.C[C@@H]1C[C@@]2(Cc3ccccn3)C[C@H]2N1C(C)(C)C.C[C@@H]1C[C@@]2(Cc3cccnc3)C[C@H]2N1C(C)(C)C.C[C@@H]1C[C@@]2(Cc3cccnn3)C[C@H]2N1C(C)(C)C.C[C@@H]1C[C@@]2(Cc3ccncc3)C[C@H]2N1C(C)(C)C.C[C@@H]1C[C@@]2(Cc3ccncn3)C[C@H]2N1C(C)(C)C.C[C@@H]1C[C@@]2(Cc3cnccn3)C[C@H]2N1C(C)(C)C.C[C@@H]1C[C@@]2(Cc3ncccn3)C[C@H]2N1C(C)(C)C
• InChI: InChI=1S/3C16H24N2.4C15H23N3.7C2H6/c1-12-9-16(10-13-5-7-17-8-6-13)11-14(16)18(12)15(2,3)4;1-12-8-16(9-13-6-5-7-17-11-13)10-14(16)18(12)15(2,3)4;1-12-9-16(10-13-7-5-6-8-17-13)11-14(16)18(12)15(2,3)4;1-11-7-15(8-12-10-16-5-6-17-12)9-13(15)18(11)14(2,3)4;1-11-7-15(8-12-5-6-16-10-17-12)9-13(15)18(11)14(2,3)4;1-11-8-15(10-13-16-6-5-7-17-13)9-12(15)18(11)14(2,3)4;1-11-8-15(9-12-6-5-7-16-17-12)10-13(15)18(11)14(2,3)4;7*1-2/h5-8,12,14H,9-11H2,1-4H3;5-7,11-12,14H,8-10H2,1-4H3;5-8,12,14H,9-11H2,1-4H3;2*5-6,10-11,13H,7-9H2,1-4H3;5-7,11-12H,8-10H2,1-4H3;5-7,11,13H,8-10H2,1-4H3;7*1-2H3/t3*12-,14-,16-;2*11-,13-,15-;11-,12-,15+;11-,13-,15-;;;;;;;/m1111111......./s1
• InChIKey: ICRQLBJRMZBDJW-VFCKAAMGSA-N
• XLogP: 27.69
• TPSA: 164.47 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1925.12
LogP ≤ 5	27.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrazin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridazin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;ethane?

The IUPAC name of (1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrazin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridazin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;ethane (CID 158660468) is (1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrazin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridazin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;ethane.

What is the SMILES notation for (1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrazin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridazin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;ethane?

The canonical SMILES for (1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrazin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridazin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;ethane is CC.CC.CC.CC.CC.CC.CC.C[C@@H]1C[C@@]2(Cc3ccccn3)C[C@H]2N1C(C)(C)C.C[C@@H]1C[C@@]2(Cc3cccnc3)C[C@H]2N1C(C)(C)C.C[C@@H]1C[C@@]2(Cc3cccnn3)C[C@H]2N1C(C)(C)C.C[C@@H]1C[C@@]2(Cc3ccncc3)C[C@H]2N1C(C)(C)C.C[C@@H]1C[C@@]2(Cc3ccncn3)C[C@H]2N1C(C)(C)C.C[C@@H]1C[C@@]2(Cc3cnccn3)C[C@H]2N1C(C)(C)C.C[C@@H]1C[C@@]2(Cc3ncccn3)C[C@H]2N1C(C)(C)C.

What is the InChIKey of (1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrazin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridazin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;ethane?

The InChIKey is ICRQLBJRMZBDJW-VFCKAAMGSA-N. The full InChI is InChI=1S/3C16H24N2.4C15H23N3.7C2H6/c1-12-9-16(10-13-5-7-17-8-6-13)11-14(16)18(12)15(2,3)4;1-12-8-16(9-13-6-5-7-17-11-13)10-14(16)18(12)15(2,3)4;1-12-9-16(10-13-7-5-6-8-17-13)11-14(16)18(12)15(2,3)4;1-11-7-15(8-12-10-16-5-6-17-12)9-13(15)18(11)14(2,3)4;1-11-7-15(8-12-5-6-16-10-17-12)9-13(15)18(11)14(2,3)4;1-11-8-15(10-13-16-6-5-7-17-13)9-12(15)18(11)14(2,3)4;1-11-8-15(9-12-6-5-7-16-17-12)10-13(15)18(11)14(2,3)4;7*1-2/h5-8,12,14H,9-11H2,1-4H3;5-7,11-12,14H,8-10H2,1-4H3;5-8,12,14H,9-11H2,1-4H3;2*5-6,10-11,13H,7-9H2,1-4H3;5-7,11-12H,8-10H2,1-4H3;5-7,11,13H,8-10H2,1-4H3;7*1-2H3/t3*12-,14-,16-;2*11-,13-,15-;11-,12-,15+;11-,13-,15-;;;;;;;/m1111111......./s1.

What are the key properties of (1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrazin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridazin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;ethane?

(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrazin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridazin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;ethane has a molecular weight of 1925.12 g/mol, XLogP of 27.69, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrazin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridazin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-3-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyridin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(pyrimidin-4-ylmethyl)-2-azabicyclo[3.1.0]hexane;ethane is sourced from PubChem (CID 158660468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).