[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(2R)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]methanone

C28H29N5O — CID 129454607

About [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(2R)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]methanone

[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(2R)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 129454607) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(2R)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(2R)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]methanone
• PubChem CID: 129454607
• Molecular Formula: C28H29N5O
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.24
• IUPAC Name: [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(2R)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]methanone
• SMILES: Cc1cccc(Cc2cncc([C@H]3CCCN3C(=O)c3cccc(Cn4ccnc4C)c3)n2)c1
• InChI: InChI=1S/C28H29N5O/c1-20-6-3-7-22(14-20)16-25-17-29-18-26(31-25)27-10-5-12-33(27)28(34)24-9-4-8-23(15-24)19-32-13-11-30-21(32)2/h3-4,6-9,11,13-15,17-18,27H,5,10,12,16,19H2,1-2H3/t27-/m1/s1
• InChIKey: FKNZWJXLLVTBRW-HHHXNRCGSA-N
• XLogP: 4.91
• TPSA: 63.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(2R)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]methanone?

The IUPAC name of [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(2R)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]methanone (CID 129454607) is [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(2R)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(2R)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]methanone?

The canonical SMILES for [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(2R)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]methanone is Cc1cccc(Cc2cncc([C@H]3CCCN3C(=O)c3cccc(Cn4ccnc4C)c3)n2)c1.

What is the InChIKey of [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(2R)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]methanone?

The InChIKey is FKNZWJXLLVTBRW-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H29N5O/c1-20-6-3-7-22(14-20)16-25-17-29-18-26(31-25)27-10-5-12-33(27)28(34)24-9-4-8-23(15-24)19-32-13-11-30-21(32)2/h3-4,6-9,11,13-15,17-18,27H,5,10,12,16,19H2,1-2H3/t27-/m1/s1.

What are the key properties of [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(2R)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]methanone?

[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(2R)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 451.57 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(2R)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 129454607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).