1-[[3-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one

C27H34N4O3 — CID 124983047

About 1-[[3-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one

1-[[3-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one (PubChem CID 124983047) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1-[[3-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[[3-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
• PubChem CID: 124983047
• Molecular Formula: C27H34N4O3
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.26
• IUPAC Name: 1-[[3-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
• SMILES: O=C1CCCN1Cc1cccc(C(=O)N2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)c1
• InChI: InChI=1S/C27H34N4O3/c32-25-10-5-12-30(25)19-22-6-4-7-23(18-22)26(33)31-13-11-27(34,21-31)20-28-14-16-29(17-15-28)24-8-2-1-3-9-24/h1-4,6-9,18,34H,5,10-17,19-21H2/t27-/m1/s1
• InChIKey: NBGPPBYBDMKKFX-HHHXNRCGSA-N
• XLogP: 2.21
• TPSA: 67.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one?

The IUPAC name of 1-[[3-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one (CID 124983047) is 1-[[3-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[[3-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one?

The canonical SMILES for 1-[[3-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one is O=C1CCCN1Cc1cccc(C(=O)N2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)c1.

What is the InChIKey of 1-[[3-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one?

The InChIKey is NBGPPBYBDMKKFX-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H34N4O3/c32-25-10-5-12-30(25)19-22-6-4-7-23(18-22)26(33)31-13-11-27(34,21-31)20-28-14-16-29(17-15-28)24-8-2-1-3-9-24/h1-4,6-9,18,34H,5,10-17,19-21H2/t27-/m1/s1.

What are the key properties of 1-[[3-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one?

1-[[3-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 462.59 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 124983047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).