[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone

C28H29N5O2 — CID 129453360

About [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone

[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone (PubChem CID 129453360) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
• PubChem CID: 129453360
• Molecular Formula: C28H29N5O2
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.23
• IUPAC Name: [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
• SMILES: Cc1cccc(Oc2nccnc2[C@H]2CCCN(C(=O)c3cccc(Cn4ccnc4C)c3)C2)c1
• InChI: InChI=1S/C28H29N5O2/c1-20-6-3-10-25(16-20)35-27-26(30-11-12-31-27)24-9-5-14-33(19-24)28(34)23-8-4-7-22(17-23)18-32-15-13-29-21(32)2/h3-4,6-8,10-13,15-17,24H,5,9,14,18-19H2,1-2H3/t24-/m0/s1
• InChIKey: AJOUMRYJIOTYMU-DEOSSOPVSA-N
• XLogP: 5.15
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone?

The IUPAC name of [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone (CID 129453360) is [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone is Cc1cccc(Oc2nccnc2[C@H]2CCCN(C(=O)c3cccc(Cn4ccnc4C)c3)C2)c1.

What is the InChIKey of [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone?

The InChIKey is AJOUMRYJIOTYMU-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-20-6-3-10-25(16-20)35-27-26(30-11-12-31-27)24-9-5-14-33(19-24)28(34)23-8-4-7-22(17-23)18-32-15-13-29-21(32)2/h3-4,6-8,10-13,15-17,24H,5,9,14,18-19H2,1-2H3/t24-/m0/s1.

What are the key properties of [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone?

[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone has a molecular weight of 467.57 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 129453360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).