3-[[2-(2,6-dimethylpiperazin-1-yl)phenyl]methyl]-1-[4-(1-hydroxycyclopentyl)phenyl]pyrrolidin-2-one

C28H37N3O2 — CID 11626520

IUPAC3-[[2-(2,6-dimethylpiperazin-1-yl)phenyl]methyl]-1-[4-(1-hydroxycyclopentyl)phenyl]pyrrolidin-2-one
SMILESCC1CNCC(C)N1c1ccccc1CC1CCN(c2ccc(C3(O)CCCC3)cc2)C1=O
InChIInChI=1S/C28H37N3O2/c1-20-18-29-19-21(2)31(20)26-8-4-3-7-22(26)17-23-13-16-30(27(23)32)25-11-9-24(10-12-25)28(33)14-5-6-15-28/h3-4,7-12,20-21,23,29,33H,5-6,13-19H2,1-2H3
InChIKeySXZWSIYIHDEMGE-UHFFFAOYSA-N
MW447.62 g/mol
LogP4.23
Rot. Bonds5

About 3-[[2-(2,6-dimethylpiperazin-1-yl)phenyl]methyl]-1-[4-(1-hydroxycyclopentyl)phenyl]pyrrolidin-2-one

3-[[2-(2,6-dimethylpiperazin-1-yl)phenyl]methyl]-1-[4-(1-hydroxycyclopentyl)phenyl]pyrrolidin-2-one (PubChem CID 11626520) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is 3-[[2-(2,6-dimethylpiperazin-1-yl)phenyl]methyl]-1-[4-(1-hydroxycyclopentyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[2-(2,6-dimethylpiperazin-1-yl)phenyl]methyl]-1-[4-(1-hydroxycyclopentyl)phenyl]pyrrolidin-2-one
PubChem CID11626520
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name3-[[2-(2,6-dimethylpiperazin-1-yl)phenyl]methyl]-1-[4-(1-hydroxycyclopentyl)phenyl]pyrrolidin-2-one
SMILESCC1CNCC(C)N1c1ccccc1CC1CCN(c2ccc(C3(O)CCCC3)cc2)C1=O
InChIInChI=1S/C28H37N3O2/c1-20-18-29-19-21(2)31(20)26-8-4-3-7-22(26)17-23-13-16-30(27(23)32)25-11-9-24(10-12-25)28(33)14-5-6-15-28/h3-4,7-12,20-21,23,29,33H,5-6,13-19H2,1-2H3
InChIKeySXZWSIYIHDEMGE-UHFFFAOYSA-N
XLogP4.23
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,6-dimethylpiperazin-1-yl)phenyl]methyl]-1-[4-(1-hydroxycyclopentyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 3-[[2-(2,6-dimethylpiperazin-1-yl)phenyl]methyl]-1-[4-(1-hydroxycyclopentyl)phenyl]pyrrolidin-2-one (CID 11626520) is 3-[[2-(2,6-dimethylpiperazin-1-yl)phenyl]methyl]-1-[4-(1-hydroxycyclopentyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[[2-(2,6-dimethylpiperazin-1-yl)phenyl]methyl]-1-[4-(1-hydroxycyclopentyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 3-[[2-(2,6-dimethylpiperazin-1-yl)phenyl]methyl]-1-[4-(1-hydroxycyclopentyl)phenyl]pyrrolidin-2-one is CC1CNCC(C)N1c1ccccc1CC1CCN(c2ccc(C3(O)CCCC3)cc2)C1=O.
What is the InChIKey of 3-[[2-(2,6-dimethylpiperazin-1-yl)phenyl]methyl]-1-[4-(1-hydroxycyclopentyl)phenyl]pyrrolidin-2-one?
The InChIKey is SXZWSIYIHDEMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-20-18-29-19-21(2)31(20)26-8-4-3-7-22(26)17-23-13-16-30(27(23)32)25-11-9-24(10-12-25)28(33)14-5-6-15-28/h3-4,7-12,20-21,23,29,33H,5-6,13-19H2,1-2H3.
What are the key properties of 3-[[2-(2,6-dimethylpiperazin-1-yl)phenyl]methyl]-1-[4-(1-hydroxycyclopentyl)phenyl]pyrrolidin-2-one?
3-[[2-(2,6-dimethylpiperazin-1-yl)phenyl]methyl]-1-[4-(1-hydroxycyclopentyl)phenyl]pyrrolidin-2-one has a molecular weight of 447.62 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,6-dimethylpiperazin-1-yl)phenyl]methyl]-1-[4-(1-hydroxycyclopentyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 11626520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).