4-[3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one

C28H35N3O5 — CID 26352494

IUPAC4-[3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one
SMILESCOc1ccc(C[C@]2(CCC(=O)N3CCN(c4cc(C)cc(C)c4)C(=O)C3)CCC(=O)N2)cc1OC
InChIInChI=1S/C28H35N3O5/c1-19-13-20(2)15-22(14-19)31-12-11-30(18-27(31)34)26(33)8-10-28(9-7-25(32)29-28)17-21-5-6-23(35-3)24(16-21)36-4/h5-6,13-16H,7-12,17-18H2,1-4H3,(H,29,32)/t28-/m1/s1
InChIKeyZPOQDLBYNJDFPQ-MUUNZHRXSA-N
MW493.60 g/mol
LogP3.17
Rot. Bonds8

About 4-[3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one

4-[3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one (PubChem CID 26352494) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is 4-[3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one.

Molecular Properties

Compound Name4-[3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one
PubChem CID26352494
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Name4-[3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one
SMILESCOc1ccc(C[C@]2(CCC(=O)N3CCN(c4cc(C)cc(C)c4)C(=O)C3)CCC(=O)N2)cc1OC
InChIInChI=1S/C28H35N3O5/c1-19-13-20(2)15-22(14-19)31-12-11-30(18-27(31)34)26(33)8-10-28(9-7-25(32)29-28)17-21-5-6-23(35-3)24(16-21)36-4/h5-6,13-16H,7-12,17-18H2,1-4H3,(H,29,32)/t28-/m1/s1
InChIKeyZPOQDLBYNJDFPQ-MUUNZHRXSA-N
XLogP3.17
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 42236300
5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 45169979
5-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-5-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
CID 45180961
5-benzyl-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidin-2-one
CID 118756315
(5R)-5-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 42168825
5-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 45240558
(5R)-5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42430902
(5S)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42366712
4-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 45182854
5-[(4-fluorophenyl)methyl]-5-[3-[4-(2-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 45181644
1-[(4-fluorophenyl)methyl]-4-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one
CID 42163297
(5S)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 125176594

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one?
The IUPAC name of 4-[3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one (CID 26352494) is 4-[3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one.
What is the SMILES notation for 4-[3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one?
The canonical SMILES for 4-[3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one is COc1ccc(C[C@]2(CCC(=O)N3CCN(c4cc(C)cc(C)c4)C(=O)C3)CCC(=O)N2)cc1OC.
What is the InChIKey of 4-[3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one?
The InChIKey is ZPOQDLBYNJDFPQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-19-13-20(2)15-22(14-19)31-12-11-30(18-27(31)34)26(33)8-10-28(9-7-25(32)29-28)17-21-5-6-23(35-3)24(16-21)36-4/h5-6,13-16H,7-12,17-18H2,1-4H3,(H,29,32)/t28-/m1/s1.
What are the key properties of 4-[3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one?
4-[3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one has a molecular weight of 493.60 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one is sourced from PubChem (CID 26352494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).