(1R,3S)-3-[5-[4-[6-[2-[(1R,3S)-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

C32H30N6 — CID 154194213

About (1R,3S)-3-[5-[4-[6-[2-[(1R,3S)-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

(1R,3S)-3-[5-[4-[6-[2-[(1R,3S)-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 (PubChem CID 154194213) has the molecular formula C32H30N6 and a molecular weight of 498.63 g/mol. Its IUPAC name is (1R,3S)-3-[5-[4-[6-[2-[(1R,3S)-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.

Molecular Properties

• Compound Name: (1R,3S)-3-[5-[4-[6-[2-[(1R,3S)-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
• PubChem CID: 154194213
• Molecular Formula: C32H30N6
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.25
• IUPAC Name: (1R,3S)-3-[5-[4-[6-[2-[(1R,3S)-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
• SMILES: c1cc(-c2cnc([C@@H]3CC4C[C@H]4N3)[nH]2)ccc1-c1ccc2cc(-c3cnc([C@@H]4CC5C[C@H]5N4)[nH]3)ccc2c1
• InChI: InChI=1S/C32H30N6/c1-3-18(29-15-33-31(37-29)27-13-23-11-25(23)35-27)4-2-17(1)19-5-6-21-10-22(8-7-20(21)9-19)30-16-34-32(38-30)28-14-24-12-26(24)36-28/h1-10,15-16,23-28,35-36H,11-14H2,(H,33,37)(H,34,38)/t23?,24?,25-,26-,27+,28+/m1/s1
• InChIKey: KBHLWIWHSCUMEZ-QPOYVEKMSA-N
• XLogP: 6.13
• TPSA: 81.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-[5-[4-[6-[2-[(1R,3S)-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?

The IUPAC name of (1R,3S)-3-[5-[4-[6-[2-[(1R,3S)-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 (CID 154194213) is (1R,3S)-3-[5-[4-[6-[2-[(1R,3S)-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.

What is the SMILES notation for (1R,3S)-3-[5-[4-[6-[2-[(1R,3S)-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?

The canonical SMILES for (1R,3S)-3-[5-[4-[6-[2-[(1R,3S)-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 is c1cc(-c2cnc([C@@H]3CC4C[C@H]4N3)[nH]2)ccc1-c1ccc2cc(-c3cnc([C@@H]4CC5C[C@H]5N4)[nH]3)ccc2c1.

What is the InChIKey of (1R,3S)-3-[5-[4-[6-[2-[(1R,3S)-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?

The InChIKey is KBHLWIWHSCUMEZ-QPOYVEKMSA-N. The full InChI is InChI=1S/C32H30N6/c1-3-18(29-15-33-31(37-29)27-13-23-11-25(23)35-27)4-2-17(1)19-5-6-21-10-22(8-7-20(21)9-19)30-16-34-32(38-30)28-14-24-12-26(24)36-28/h1-10,15-16,23-28,35-36H,11-14H2,(H,33,37)(H,34,38)/t23?,24?,25-,26-,27+,28+/m1/s1.

What are the key properties of (1R,3S)-3-[5-[4-[6-[2-[(1R,3S)-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?

(1R,3S)-3-[5-[4-[6-[2-[(1R,3S)-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 has a molecular weight of 498.63 g/mol, XLogP of 6.13, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S)-3-[5-[4-[6-[2-[(1R,3S)-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 is sourced from PubChem (CID 154194213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).