3-[5-[4-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

C33H30N6O2 — CID 66982222

About 3-[5-[4-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

3-[5-[4-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 66982222) has the molecular formula C33H30N6O2 and a molecular weight of 542.64 g/mol. Its IUPAC name is 3-[5-[4-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-[4-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
• PubChem CID: 66982222
• Molecular Formula: C33H30N6O2
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.24
• IUPAC Name: 3-[5-[4-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
• SMILES: O=C(O)N1C(c2ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@@H]7C[C@H]8C[C@H]8N7)[nH]6)ccc5c4)cc3)[nH]2)CC2CC21
• InChI: InChI=1S/C33H30N6O2/c40-33(41)39-29-13-24(29)14-30(39)32-35-15-27(38-32)18-3-1-17(2-4-18)19-5-6-21-10-22(8-7-20(21)9-19)28-16-34-31(37-28)26-12-23-11-25(23)36-26/h1-10,15-16,23-26,29-30,36H,11-14H2,(H,34,37)(H,35,38)(H,40,41)/t23-,24?,25-,26+,29?,30?/m1/s1
• InChIKey: FRRYUPXKOMBQAL-RABOYWLKSA-N
• XLogP: 6.52
• TPSA: 109.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The IUPAC name of 3-[5-[4-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 66982222) is 3-[5-[4-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.

What is the SMILES notation for 3-[5-[4-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The canonical SMILES for 3-[5-[4-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is O=C(O)N1C(c2ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@@H]7C[C@H]8C[C@H]8N7)[nH]6)ccc5c4)cc3)[nH]2)CC2CC21.

What is the InChIKey of 3-[5-[4-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The InChIKey is FRRYUPXKOMBQAL-RABOYWLKSA-N. The full InChI is InChI=1S/C33H30N6O2/c40-33(41)39-29-13-24(29)14-30(39)32-35-15-27(38-32)18-3-1-17(2-4-18)19-5-6-21-10-22(8-7-20(21)9-19)28-16-34-31(37-28)26-12-23-11-25(23)36-26/h1-10,15-16,23-26,29-30,36H,11-14H2,(H,34,37)(H,35,38)(H,40,41)/t23-,24?,25-,26+,29?,30?/m1/s1.

What are the key properties of 3-[5-[4-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?

3-[5-[4-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 542.64 g/mol, XLogP of 6.52, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 66982222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).