benzyl (1R,5R)-3-[4-[4-[6-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C42H38N4O2 — CID 159930238

About benzyl (1R,5R)-3-[4-[4-[6-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

benzyl (1R,5R)-3-[4-[4-[6-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 159930238) has the molecular formula C42H38N4O2 and a molecular weight of 630.79 g/mol. Its IUPAC name is benzyl (1R,5R)-3-[4-[4-[6-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (1R,5R)-3-[4-[4-[6-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 159930238
• Molecular Formula: C42H38N4O2
• Molecular Weight: 630.79 g/mol
• Exact Mass: 630.30
• IUPAC Name: benzyl (1R,5R)-3-[4-[4-[6-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: O=C(OCc1ccccc1)N1C(C2=NC=C(c3ccc(-c4ccc5cc(-c6cnc(C7C[C@@H]8C[C@@H]8C7)[nH]6)ccc5c4)cc3)C2)C[C@H]2C[C@H]21
• InChI: InChI=1S/C42H38N4O2/c47-42(48-24-25-4-2-1-3-5-25)46-39-20-34(39)21-40(46)37-19-36(22-43-37)27-8-6-26(7-9-27)28-10-11-30-15-31(13-12-29(30)14-28)38-23-44-41(45-38)35-17-32-16-33(32)18-35/h1-15,22-23,32-35,39-40H,16-21,24H2,(H,44,45)/t32-,33+,34-,35?,39-,40?/m1/s1
• InChIKey: JKESCWMYPVIWPG-KTRGNBNTSA-N
• XLogP: 9.40
• TPSA: 70.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.79
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5R)-3-[4-[4-[6-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of benzyl (1R,5R)-3-[4-[4-[6-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 159930238) is benzyl (1R,5R)-3-[4-[4-[6-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for benzyl (1R,5R)-3-[4-[4-[6-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for benzyl (1R,5R)-3-[4-[4-[6-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is O=C(OCc1ccccc1)N1C(C2=NC=C(c3ccc(-c4ccc5cc(-c6cnc(C7C[C@@H]8C[C@@H]8C7)[nH]6)ccc5c4)cc3)C2)C[C@H]2C[C@H]21.

What is the InChIKey of benzyl (1R,5R)-3-[4-[4-[6-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is JKESCWMYPVIWPG-KTRGNBNTSA-N. The full InChI is InChI=1S/C42H38N4O2/c47-42(48-24-25-4-2-1-3-5-25)46-39-20-34(39)21-40(46)37-19-36(22-43-37)27-8-6-26(7-9-27)28-10-11-30-15-31(13-12-29(30)14-28)38-23-44-41(45-38)35-17-32-16-33(32)18-35/h1-15,22-23,32-35,39-40H,16-21,24H2,(H,44,45)/t32-,33+,34-,35?,39-,40?/m1/s1.

What are the key properties of benzyl (1R,5R)-3-[4-[4-[6-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

benzyl (1R,5R)-3-[4-[4-[6-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 630.79 g/mol, XLogP of 9.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R,5R)-3-[4-[4-[6-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 159930238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).