2-[(3S,4S)-4-(3-bromophenoxy)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

C23H28BrN5O3 — CID 110079357

About 2-[(3S,4S)-4-(3-bromophenoxy)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[(3S,4S)-4-(3-bromophenoxy)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 110079357) has the molecular formula C23H28BrN5O3 and a molecular weight of 502.41 g/mol. Its IUPAC name is 2-[(3S,4S)-4-(3-bromophenoxy)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[(3S,4S)-4-(3-bromophenoxy)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
• PubChem CID: 110079357
• Molecular Formula: C23H28BrN5O3
• Molecular Weight: 502.41 g/mol
• Exact Mass: 501.14
• IUPAC Name: 2-[(3S,4S)-4-(3-bromophenoxy)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
• SMILES: CN1CCN(C(=O)C[C@H]2CN(C(=O)c3cnccn3)CC[C@@H]2Oc2cccc(Br)c2)CC1
• InChI: InChI=1S/C23H28BrN5O3/c1-27-9-11-28(12-10-27)22(30)13-17-16-29(23(31)20-15-25-6-7-26-20)8-5-21(17)32-19-4-2-3-18(24)14-19/h2-4,6-7,14-15,17,21H,5,8-13,16H2,1H3/t17-,21-/m0/s1
• InChIKey: PYYGJBJCGJRZBX-UWJYYQICSA-N
• XLogP: 2.31
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.41
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-(3-bromophenoxy)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The IUPAC name of 2-[(3S,4S)-4-(3-bromophenoxy)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 110079357) is 2-[(3S,4S)-4-(3-bromophenoxy)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

What is the SMILES notation for 2-[(3S,4S)-4-(3-bromophenoxy)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The canonical SMILES for 2-[(3S,4S)-4-(3-bromophenoxy)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)C[C@H]2CN(C(=O)c3cnccn3)CC[C@@H]2Oc2cccc(Br)c2)CC1.

What is the InChIKey of 2-[(3S,4S)-4-(3-bromophenoxy)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The InChIKey is PYYGJBJCGJRZBX-UWJYYQICSA-N. The full InChI is InChI=1S/C23H28BrN5O3/c1-27-9-11-28(12-10-27)22(30)13-17-16-29(23(31)20-15-25-6-7-26-20)8-5-21(17)32-19-4-2-3-18(24)14-19/h2-4,6-7,14-15,17,21H,5,8-13,16H2,1H3/t17-,21-/m0/s1.

What are the key properties of 2-[(3S,4S)-4-(3-bromophenoxy)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?

2-[(3S,4S)-4-(3-bromophenoxy)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 502.41 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-4-(3-bromophenoxy)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110079357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).