1-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-(3-methoxyphenyl)piperazine-2,3-dione

C23H25N3O4 — CID 167996807

IUPAC1-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-(3-methoxyphenyl)piperazine-2,3-dione
SMILESCOc1cccc(N2CCN(CC3CC(=O)N(Cc4ccccc4)C3)C(=O)C2=O)c1
InChIInChI=1S/C23H25N3O4/c1-30-20-9-5-8-19(13-20)26-11-10-24(22(28)23(26)29)15-18-12-21(27)25(16-18)14-17-6-3-2-4-7-17/h2-9,13,18H,10-12,14-16H2,1H3
InChIKeyLXKKUZDIOIKJHW-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.92
Rot. Bonds6

About 1-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-(3-methoxyphenyl)piperazine-2,3-dione

1-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-(3-methoxyphenyl)piperazine-2,3-dione (PubChem CID 167996807) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-(3-methoxyphenyl)piperazine-2,3-dione.

Molecular Properties

Compound Name1-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-(3-methoxyphenyl)piperazine-2,3-dione
PubChem CID167996807
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name1-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-(3-methoxyphenyl)piperazine-2,3-dione
SMILESCOc1cccc(N2CCN(CC3CC(=O)N(Cc4ccccc4)C3)C(=O)C2=O)c1
InChIInChI=1S/C23H25N3O4/c1-30-20-9-5-8-19(13-20)26-11-10-24(22(28)23(26)29)15-18-12-21(27)25(16-18)14-17-6-3-2-4-7-17/h2-9,13,18H,10-12,14-16H2,1H3
InChIKeyLXKKUZDIOIKJHW-UHFFFAOYSA-N
XLogP1.92
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-[(4-methoxyphenyl)methyl]pyrazine-2,3-dione
CID 154884210
(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708642
(3S)-1-benzyl-N-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 34363990
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2,4-dimethoxybenzamide
CID 16919286
1-benzyl-4-(bromomethyl)pyrrolidin-2-one
CID 46703995
N-[[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]methyl]-4-methoxybenzamide
CID 40898594
N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 43970943
1-[[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]methyl]pyridin-2-one
CID 135017500
1-(3-methoxyphenyl)-4-methylpyrrolidin-2-one
CID 169218000
N-benzyl-1-[(3-methoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46109759
(3R)-1-benzyl-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40602528

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-(3-methoxyphenyl)piperazine-2,3-dione?
The IUPAC name of 1-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-(3-methoxyphenyl)piperazine-2,3-dione (CID 167996807) is 1-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-(3-methoxyphenyl)piperazine-2,3-dione.
What is the SMILES notation for 1-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-(3-methoxyphenyl)piperazine-2,3-dione?
The canonical SMILES for 1-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-(3-methoxyphenyl)piperazine-2,3-dione is COc1cccc(N2CCN(CC3CC(=O)N(Cc4ccccc4)C3)C(=O)C2=O)c1.
What is the InChIKey of 1-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-(3-methoxyphenyl)piperazine-2,3-dione?
The InChIKey is LXKKUZDIOIKJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-30-20-9-5-8-19(13-20)26-11-10-24(22(28)23(26)29)15-18-12-21(27)25(16-18)14-17-6-3-2-4-7-17/h2-9,13,18H,10-12,14-16H2,1H3.
What are the key properties of 1-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-(3-methoxyphenyl)piperazine-2,3-dione?
1-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-(3-methoxyphenyl)piperazine-2,3-dione has a molecular weight of 407.47 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-(3-methoxyphenyl)piperazine-2,3-dione is sourced from PubChem (CID 167996807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).