5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one

C28H37N3O5 — CID 45169979

IUPAC5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
SMILESCOc1ccccc1CN1CCN(C(=O)CCC2(Cc3ccc(OC)c(OC)c3)CCC(=O)N2)CC1
InChIInChI=1S/C28H37N3O5/c1-34-23-7-5-4-6-22(23)20-30-14-16-31(17-15-30)27(33)11-13-28(12-10-26(32)29-28)19-21-8-9-24(35-2)25(18-21)36-3/h4-9,18H,10-17,19-20H2,1-3H3,(H,29,32)
InChIKeyYNNBHYGZISHDKQ-UHFFFAOYSA-N
MW495.62 g/mol
LogP3.03
Rot. Bonds10

About 5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one

5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one (PubChem CID 45169979) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
PubChem CID45169979
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Name5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
SMILESCOc1ccccc1CN1CCN(C(=O)CCC2(Cc3ccc(OC)c(OC)c3)CCC(=O)N2)CC1
InChIInChI=1S/C28H37N3O5/c1-34-23-7-5-4-6-22(23)20-30-14-16-31(17-15-30)27(33)11-13-28(12-10-26(32)29-28)19-21-8-9-24(35-2)25(18-21)36-3/h4-9,18H,10-17,19-20H2,1-3H3,(H,29,32)
InChIKeyYNNBHYGZISHDKQ-UHFFFAOYSA-N
XLogP3.03
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-fluorophenyl)methyl]-5-[3-[4-(2-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 45181644
5-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-5-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
CID 45180961
4-[3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one
CID 26352494
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-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
(5R)-5-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 42168825
N-[2-(2-methoxyphenyl)ethyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
CID 45183240
4-[3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 42236300
(5R)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42434770
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
(5S)-5-[3-[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 42406236

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one (CID 45169979) is 5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one is COc1ccccc1CN1CCN(C(=O)CCC2(Cc3ccc(OC)c(OC)c3)CCC(=O)N2)CC1.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The InChIKey is YNNBHYGZISHDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-34-23-7-5-4-6-22(23)20-30-14-16-31(17-15-30)27(33)11-13-28(12-10-26(32)29-28)19-21-8-9-24(35-2)25(18-21)36-3/h4-9,18H,10-17,19-20H2,1-3H3,(H,29,32).
What are the key properties of 5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one has a molecular weight of 495.62 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one is sourced from PubChem (CID 45169979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).