1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one

C35H35N3O2 — CID 45275389

IUPAC1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one
SMILESO=C(CN1CCC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H35N3O2/c39-32(27-38-22-21-35(34(38)40,30-17-9-3-10-18-30)31-19-11-4-12-20-31)36-23-25-37(26-24-36)33(28-13-5-1-6-14-28)29-15-7-2-8-16-29/h1-20,33H,21-27H2
InChIKeyKUCYQFRFJSDZOM-UHFFFAOYSA-N
MW529.68 g/mol
LogP5.14
Rot. Bonds7

About 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one

1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one (PubChem CID 45275389) has the molecular formula C35H35N3O2 and a molecular weight of 529.68 g/mol. Its IUPAC name is 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one
PubChem CID45275389
Molecular FormulaC35H35N3O2
Molecular Weight529.68 g/mol
Exact Mass529.27
IUPAC Name1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one
SMILESO=C(CN1CCC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H35N3O2/c39-32(27-38-22-21-35(34(38)40,30-17-9-3-10-18-30)31-19-11-4-12-20-31)36-23-25-37(26-24-36)33(28-13-5-1-6-14-28)29-15-7-2-8-16-29/h1-20,33H,21-27H2
InChIKeyKUCYQFRFJSDZOM-UHFFFAOYSA-N
XLogP5.14
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one?
The IUPAC name of 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one (CID 45275389) is 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one?
The canonical SMILES for 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one is O=C(CN1CCC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one?
The InChIKey is KUCYQFRFJSDZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O2/c39-32(27-38-22-21-35(34(38)40,30-17-9-3-10-18-30)31-19-11-4-12-20-31)36-23-25-37(26-24-36)33(28-13-5-1-6-14-28)29-15-7-2-8-16-29/h1-20,33H,21-27H2.
What are the key properties of 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one?
1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one has a molecular weight of 529.68 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,3-diphenylpyrrolidin-2-one is sourced from PubChem (CID 45275389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).