2-[4-[[(3S)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

C28H38N4O3 — CID 129460105

About 2-[4-[[(3S)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

2-[4-[[(3S)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 129460105) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is 2-[4-[[(3S)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[[(3S)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
• PubChem CID: 129460105
• Molecular Formula: C28H38N4O3
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.29
• IUPAC Name: 2-[4-[[(3S)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
• SMILES: O=C(COc1ccc(CN2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1)N1CCCC1
• InChI: InChI=1S/C28H38N4O3/c33-27(32-13-4-5-14-32)21-35-26-10-8-24(9-11-26)20-30-15-12-28(34,23-30)22-29-16-18-31(19-17-29)25-6-2-1-3-7-25/h1-3,6-11,34H,4-5,12-23H2/t28-/m1/s1
• InChIKey: ZSNNQFASBAXTPX-MUUNZHRXSA-N
• XLogP: 2.45
• TPSA: 59.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?

The IUPAC name of 2-[4-[[(3S)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (CID 129460105) is 2-[4-[[(3S)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.

What is the SMILES notation for 2-[4-[[(3S)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?

The canonical SMILES for 2-[4-[[(3S)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is O=C(COc1ccc(CN2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1)N1CCCC1.

What is the InChIKey of 2-[4-[[(3S)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?

The InChIKey is ZSNNQFASBAXTPX-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H38N4O3/c33-27(32-13-4-5-14-32)21-35-26-10-8-24(9-11-26)20-30-15-12-28(34,23-30)22-29-16-18-31(19-17-29)25-6-2-1-3-7-25/h1-3,6-11,34H,4-5,12-23H2/t28-/m1/s1.

What are the key properties of 2-[4-[[(3S)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?

2-[4-[[(3S)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 478.64 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(3S)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 129460105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).