(1S,5S)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5R)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5S)-1-phenyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1S,5S)-1-(pyridin-4-ylmethyl)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;2-[(1R,5R)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]ethanol

C122H154N20O7 — CID 158155034

About (1S,5S)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5R)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5S)-1-phenyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1S,5S)-1-(pyridin-4-ylmethyl)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;2-[(1R,5R)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]ethanol

(1S,5S)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5R)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5S)-1-phenyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1S,5S)-1-(pyridin-4-ylmethyl)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;2-[(1R,5R)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]ethanol (PubChem CID 158155034) has the molecular formula C122H154N20O7 and a molecular weight of 2012.71 g/mol. Its IUPAC name is (1S,5S)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5R)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5S)-1-phenyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1S,5S)-1-(pyridin-4-ylmethyl)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;2-[(1R,5R)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]ethanol.

Molecular Properties

• Compound Name: (1S,5S)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5R)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5S)-1-phenyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1S,5S)-1-(pyridin-4-ylmethyl)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;2-[(1R,5R)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]ethanol
• PubChem CID: 158155034
• Molecular Formula: C122H154N20O7
• Molecular Weight: 2012.71 g/mol
• Exact Mass: 2011.23
• IUPAC Name: (1S,5S)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5R)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5S)-1-phenyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1S,5S)-1-(pyridin-4-ylmethyl)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;2-[(1R,5R)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]ethanol
• SMILES: OCC[C@]12C[C@H]1CN(c1cncc(OC[C@@H]3CCCN3)c1)C2.c1cc(C[C@@]23C[C@@H]2CN(c2cncc(OC[C@@H]4CCCN4)c2)C3)ccn1.c1ccc(C[C@@]23C[C@@H]2CN(c2cncc(OC[C@@H]4CCCN4)c2)C3)cc1.c1ccc(C[C@]23C[C@H]2CN(c2cncc(OC[C@@H]4CCCN4)c2)C3)cc1.c1ccc([C@@]23C[C@@H]2CN(c2cncc(OC[C@@H]4CCCN4)c2)C3)cc1.c1cncc([C@@H]2CCN(c3cncc(OC[C@@H]4CCCN4)c3)C2)c1
• InChI: InChI=1S/2C22H27N3O.C21H26N4O.C21H25N3O.C19H24N4O.C17H25N3O2/c2*1-2-5-17(6-3-1)10-22-11-18(22)14-25(16-22)20-9-21(13-23-12-20)26-15-19-7-4-8-24-19;1-2-18(24-5-1)14-26-20-8-19(11-23-12-20)25-13-17-10-21(17,15-25)9-16-3-6-22-7-4-16;1-2-5-16(6-3-1)21-10-17(21)13-24(15-21)19-9-20(12-22-11-19)25-14-18-7-4-8-23-18;1-3-15(10-20-6-1)16-5-8-23(13-16)18-9-19(12-21-11-18)24-14-17-4-2-7-22-17;21-5-3-17-7-13(17)10-20(12-17)15-6-16(9-18-8-15)22-11-14-2-1-4-19-14/h2*1-3,5-6,9,12-13,18-19,24H,4,7-8,10-11,14-16H2;3-4,6-8,11-12,17-18,24H,1-2,5,9-10,13-15H2;1-3,5-6,9,11-12,17-18,23H,4,7-8,10,13-15H2;1,3,6,9-12,16-17,22H,2,4-5,7-8,13-14H2;6,8-9,13-14,19,21H,1-5,7,10-12H2/t18-,19+,22+;18-,19-,22+;2*17-,18+,21+;16-,17+;13-,14-,17+/m101110/s1
• InChIKey: FVONXBYIULPGKN-NAEXYRIYSA-N
• XLogP: 16.25
• TPSA: 270.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 34
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2012.71
LogP ≤ 5	16.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5R)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5S)-1-phenyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1S,5S)-1-(pyridin-4-ylmethyl)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;2-[(1R,5R)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]ethanol?

The IUPAC name of (1S,5S)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5R)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5S)-1-phenyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1S,5S)-1-(pyridin-4-ylmethyl)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;2-[(1R,5R)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]ethanol (CID 158155034) is (1S,5S)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5R)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5S)-1-phenyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1S,5S)-1-(pyridin-4-ylmethyl)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;2-[(1R,5R)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]ethanol.

What is the SMILES notation for (1S,5S)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5R)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5S)-1-phenyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1S,5S)-1-(pyridin-4-ylmethyl)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;2-[(1R,5R)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]ethanol?

The canonical SMILES for (1S,5S)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5R)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5S)-1-phenyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1S,5S)-1-(pyridin-4-ylmethyl)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;2-[(1R,5R)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]ethanol is OCC[C@]12C[C@H]1CN(c1cncc(OC[C@@H]3CCCN3)c1)C2.c1cc(C[C@@]23C[C@@H]2CN(c2cncc(OC[C@@H]4CCCN4)c2)C3)ccn1.c1ccc(C[C@@]23C[C@@H]2CN(c2cncc(OC[C@@H]4CCCN4)c2)C3)cc1.c1ccc(C[C@]23C[C@H]2CN(c2cncc(OC[C@@H]4CCCN4)c2)C3)cc1.c1ccc([C@@]23C[C@@H]2CN(c2cncc(OC[C@@H]4CCCN4)c2)C3)cc1.c1cncc([C@@H]2CCN(c3cncc(OC[C@@H]4CCCN4)c3)C2)c1.

What is the InChIKey of (1S,5S)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5R)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5S)-1-phenyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1S,5S)-1-(pyridin-4-ylmethyl)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;2-[(1R,5R)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]ethanol?

The InChIKey is FVONXBYIULPGKN-NAEXYRIYSA-N. The full InChI is InChI=1S/2C22H27N3O.C21H26N4O.C21H25N3O.C19H24N4O.C17H25N3O2/c2*1-2-5-17(6-3-1)10-22-11-18(22)14-25(16-22)20-9-21(13-23-12-20)26-15-19-7-4-8-24-19;1-2-18(24-5-1)14-26-20-8-19(11-23-12-20)25-13-17-10-21(17,15-25)9-16-3-6-22-7-4-16;1-2-5-16(6-3-1)21-10-17(21)13-24(15-21)19-9-20(12-22-11-19)25-14-18-7-4-8-23-18;1-3-15(10-20-6-1)16-5-8-23(13-16)18-9-19(12-21-11-18)24-14-17-4-2-7-22-17;21-5-3-17-7-13(17)10-20(12-17)15-6-16(9-18-8-15)22-11-14-2-1-4-19-14/h2*1-3,5-6,9,12-13,18-19,24H,4,7-8,10-11,14-16H2;3-4,6-8,11-12,17-18,24H,1-2,5,9-10,13-15H2;1-3,5-6,9,11-12,17-18,23H,4,7-8,10,13-15H2;1,3,6,9-12,16-17,22H,2,4-5,7-8,13-14H2;6,8-9,13-14,19,21H,1-5,7,10-12H2/t18-,19+,22+;18-,19-,22+;2*17-,18+,21+;16-,17+;13-,14-,17+/m101110/s1.

What are the key properties of (1S,5S)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5R)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5S)-1-phenyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1S,5S)-1-(pyridin-4-ylmethyl)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;2-[(1R,5R)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]ethanol?

(1S,5S)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5R)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5S)-1-phenyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1S,5S)-1-(pyridin-4-ylmethyl)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;2-[(1R,5R)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]ethanol has a molecular weight of 2012.71 g/mol, XLogP of 16.25, 34 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5R)-1-benzyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1R,5S)-1-phenyl-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;(1S,5S)-1-(pyridin-4-ylmethyl)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;2-[(1R,5R)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]ethanol is sourced from PubChem (CID 158155034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).