1-[(3-methoxyphenyl)methyl]-4-[3-[(2R)-5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl]piperazin-2-one

C24H29N3O4S — CID 26322037

IUPAC1-[(3-methoxyphenyl)methyl]-4-[3-[(2R)-5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl]piperazin-2-one
SMILESCOc1cccc(CN2CCN(C(=O)CC[C@@]3(Cc4cccs4)CCC(=O)N3)CC2=O)c1
InChIInChI=1S/C24H29N3O4S/c1-31-19-5-2-4-18(14-19)16-26-11-12-27(17-23(26)30)22(29)8-10-24(9-7-21(28)25-24)15-20-6-3-13-32-20/h2-6,13-14H,7-12,15-17H2,1H3,(H,25,28)/t24-/m1/s1
InChIKeyNAZSIQLOVJYXKF-XMMPIXPASA-N
MW455.58 g/mol
LogP2.60
Rot. Bonds8

About 1-[(3-methoxyphenyl)methyl]-4-[3-[(2R)-5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl]piperazin-2-one

1-[(3-methoxyphenyl)methyl]-4-[3-[(2R)-5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl]piperazin-2-one (PubChem CID 26322037) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-4-[3-[(2R)-5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-4-[3-[(2R)-5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl]piperazin-2-one
PubChem CID26322037
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name1-[(3-methoxyphenyl)methyl]-4-[3-[(2R)-5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl]piperazin-2-one
SMILESCOc1cccc(CN2CCN(C(=O)CC[C@@]3(Cc4cccs4)CCC(=O)N3)CC2=O)c1
InChIInChI=1S/C24H29N3O4S/c1-31-19-5-2-4-18(14-19)16-26-11-12-27(17-23(26)30)22(29)8-10-24(9-7-21(28)25-24)15-20-6-3-13-32-20/h2-6,13-14H,7-12,15-17H2,1H3,(H,25,28)/t24-/m1/s1
InChIKeyNAZSIQLOVJYXKF-XMMPIXPASA-N
XLogP2.60
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 45182854
5-[3-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]-5-(thiophen-2-ylmethyl)pyrrolidin-2-one
CID 45189370
1-[(4-fluorophenyl)methyl]-4-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one
CID 42163297
1-[(3-fluorophenyl)methyl]-4-[3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one
CID 26354408
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-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 45220106
(5R)-5-[3-oxo-3-[(3R)-3-phenylmethoxypiperidin-1-yl]propyl]-5-(thiophen-2-ylmethyl)pyrrolidin-2-one
CID 26333819
(5S)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 125176594
5-benzyl-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidin-2-one
CID 118756315
4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 133127866
1-[2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 70754693
3-(3-methoxyphenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 110709205

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-4-[3-[(2R)-5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl]piperazin-2-one?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-4-[3-[(2R)-5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl]piperazin-2-one (CID 26322037) is 1-[(3-methoxyphenyl)methyl]-4-[3-[(2R)-5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl]piperazin-2-one.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-4-[3-[(2R)-5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl]piperazin-2-one?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-4-[3-[(2R)-5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl]piperazin-2-one is COc1cccc(CN2CCN(C(=O)CC[C@@]3(Cc4cccs4)CCC(=O)N3)CC2=O)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-4-[3-[(2R)-5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl]piperazin-2-one?
The InChIKey is NAZSIQLOVJYXKF-XMMPIXPASA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-31-19-5-2-4-18(14-19)16-26-11-12-27(17-23(26)30)22(29)8-10-24(9-7-21(28)25-24)15-20-6-3-13-32-20/h2-6,13-14H,7-12,15-17H2,1H3,(H,25,28)/t24-/m1/s1.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-4-[3-[(2R)-5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl]piperazin-2-one?
1-[(3-methoxyphenyl)methyl]-4-[3-[(2R)-5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl]piperazin-2-one has a molecular weight of 455.58 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-4-[3-[(2R)-5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl]piperazin-2-one is sourced from PubChem (CID 26322037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).