1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone

C22H29N5O2 — CID 135091327

About 1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone

1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 135091327) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
• PubChem CID: 135091327
• Molecular Formula: C22H29N5O2
• Molecular Weight: 395.51 g/mol
• Exact Mass: 395.23
• IUPAC Name: 1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
• SMILES: Cc1cccc(N2CCN(CC(=O)N3C[C@@H](Cc4cnccn4)[C@H](O)C3)CC2)c1
• InChI: InChI=1S/C22H29N5O2/c1-17-3-2-4-20(11-17)26-9-7-25(8-10-26)16-22(29)27-14-18(21(28)15-27)12-19-13-23-5-6-24-19/h2-6,11,13,18,21,28H,7-10,12,14-16H2,1H3/t18-,21-/m1/s1
• InChIKey: NURFRKOCHCFCAW-WIYYLYMNSA-N
• XLogP: 0.97
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.51
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone?

The IUPAC name of 1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone (CID 135091327) is 1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone?

The canonical SMILES for 1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone is Cc1cccc(N2CCN(CC(=O)N3C[C@@H](Cc4cnccn4)[C@H](O)C3)CC2)c1.

What is the InChIKey of 1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone?

The InChIKey is NURFRKOCHCFCAW-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-17-3-2-4-20(11-17)26-9-7-25(8-10-26)16-22(29)27-14-18(21(28)15-27)12-19-13-23-5-6-24-19/h2-6,11,13,18,21,28H,7-10,12,14-16H2,1H3/t18-,21-/m1/s1.

What are the key properties of 1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone?

1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 395.51 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 135091327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).