3-methoxy-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxaline

C29H30N8O — CID 57462084

About 3-methoxy-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxaline

3-methoxy-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxaline (PubChem CID 57462084) has the molecular formula C29H30N8O and a molecular weight of 506.61 g/mol. Its IUPAC name is 3-methoxy-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxaline.

Molecular Properties

• Compound Name: 3-methoxy-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxaline
• PubChem CID: 57462084
• Molecular Formula: C29H30N8O
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.25
• IUPAC Name: 3-methoxy-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxaline
• SMILES: COc1nc2cc(-c3cnc([C@@H]4CCCN4)[nH]3)ccc2nc1-c1ccc(-c2cnc([C@@H]3CCCN3)[nH]2)cc1
• InChI: InChI=1S/C29H30N8O/c1-38-29-26(18-8-6-17(7-9-18)24-15-32-27(35-24)21-4-2-12-30-21)34-20-11-10-19(14-23(20)37-29)25-16-33-28(36-25)22-5-3-13-31-22/h6-11,14-16,21-22,30-31H,2-5,12-13H2,1H3,(H,32,35)(H,33,36)/t21-,22-/m0/s1
• InChIKey: BRSBDRMMNDFWSA-VXKWHMMOSA-N
• XLogP: 4.93
• TPSA: 116.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxaline?

The IUPAC name of 3-methoxy-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxaline (CID 57462084) is 3-methoxy-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxaline.

What is the SMILES notation for 3-methoxy-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxaline?

The canonical SMILES for 3-methoxy-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxaline is COc1nc2cc(-c3cnc([C@@H]4CCCN4)[nH]3)ccc2nc1-c1ccc(-c2cnc([C@@H]3CCCN3)[nH]2)cc1.

What is the InChIKey of 3-methoxy-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxaline?

The InChIKey is BRSBDRMMNDFWSA-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H30N8O/c1-38-29-26(18-8-6-17(7-9-18)24-15-32-27(35-24)21-4-2-12-30-21)34-20-11-10-19(14-23(20)37-29)25-16-33-28(36-25)22-5-3-13-31-22/h6-11,14-16,21-22,30-31H,2-5,12-13H2,1H3,(H,32,35)(H,33,36)/t21-,22-/m0/s1.

What are the key properties of 3-methoxy-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxaline?

3-methoxy-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxaline has a molecular weight of 506.61 g/mol, XLogP of 4.93, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxaline is sourced from PubChem (CID 57462084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).