(3S)-1-ethyl-3-[[4-(3-methoxyphenyl)phenyl]methyl]-4-[2-(2-oxopyrrolidin-1-yl)acetyl]piperazin-2-one

C26H31N3O4 — CID 95811765

IUPAC(3S)-1-ethyl-3-[[4-(3-methoxyphenyl)phenyl]methyl]-4-[2-(2-oxopyrrolidin-1-yl)acetyl]piperazin-2-one
SMILESCCN1CCN(C(=O)CN2CCCC2=O)[C@@H](Cc2ccc(-c3cccc(OC)c3)cc2)C1=O
InChIInChI=1S/C26H31N3O4/c1-3-27-14-15-29(25(31)18-28-13-5-8-24(28)30)23(26(27)32)16-19-9-11-20(12-10-19)21-6-4-7-22(17-21)33-2/h4,6-7,9-12,17,23H,3,5,8,13-16,18H2,1-2H3/t23-/m0/s1
InChIKeyMYNJIEOHRJLPHP-QHCPKHFHSA-N
MW449.55 g/mol
LogP2.59
Rot. Bonds7

About (3S)-1-ethyl-3-[[4-(3-methoxyphenyl)phenyl]methyl]-4-[2-(2-oxopyrrolidin-1-yl)acetyl]piperazin-2-one

(3S)-1-ethyl-3-[[4-(3-methoxyphenyl)phenyl]methyl]-4-[2-(2-oxopyrrolidin-1-yl)acetyl]piperazin-2-one (PubChem CID 95811765) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is (3S)-1-ethyl-3-[[4-(3-methoxyphenyl)phenyl]methyl]-4-[2-(2-oxopyrrolidin-1-yl)acetyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-ethyl-3-[[4-(3-methoxyphenyl)phenyl]methyl]-4-[2-(2-oxopyrrolidin-1-yl)acetyl]piperazin-2-one
PubChem CID95811765
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name(3S)-1-ethyl-3-[[4-(3-methoxyphenyl)phenyl]methyl]-4-[2-(2-oxopyrrolidin-1-yl)acetyl]piperazin-2-one
SMILESCCN1CCN(C(=O)CN2CCCC2=O)[C@@H](Cc2ccc(-c3cccc(OC)c3)cc2)C1=O
InChIInChI=1S/C26H31N3O4/c1-3-27-14-15-29(25(31)18-28-13-5-8-24(28)30)23(26(27)32)16-19-9-11-20(12-10-19)21-6-4-7-22(17-21)33-2/h4,6-7,9-12,17,23H,3,5,8,13-16,18H2,1-2H3/t23-/m0/s1
InChIKeyMYNJIEOHRJLPHP-QHCPKHFHSA-N
XLogP2.59
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-ethyl-4-(2-methoxyacetyl)-3-[[4-(3-methoxyphenyl)phenyl]methyl]piperazin-2-one
CID 95811759
1-ethyl-4-[2-(3-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250573
(3S)-4-(2-methoxyacetyl)-3-[[4-(3-methoxyphenyl)phenyl]methyl]-1-prop-2-enylpiperazin-2-one
CID 95811768
1-ethyl-4-[2-(4-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250576
1-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 97279560
(3R)-3-[[4-(3-methoxyphenyl)phenyl]methyl]-1-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-2-one
CID 124949207
4-ethyl-1-[2-(2-oxopyrrolidin-1-yl)acetyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230403
N-[4-(3-methoxyphenyl)phenyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxamide
CID 45207506
3-[2-[(2R)-4-ethyl-3-oxo-2-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 125010761
(3S)-1-ethyl-3-[(4-pyridin-4-ylphenyl)methyl]-4-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperazin-2-one
CID 124949396
4-(3-methoxybenzoyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110075912
1-[2-[(2R)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 92616363

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethyl-3-[[4-(3-methoxyphenyl)phenyl]methyl]-4-[2-(2-oxopyrrolidin-1-yl)acetyl]piperazin-2-one?
The IUPAC name of (3S)-1-ethyl-3-[[4-(3-methoxyphenyl)phenyl]methyl]-4-[2-(2-oxopyrrolidin-1-yl)acetyl]piperazin-2-one (CID 95811765) is (3S)-1-ethyl-3-[[4-(3-methoxyphenyl)phenyl]methyl]-4-[2-(2-oxopyrrolidin-1-yl)acetyl]piperazin-2-one.
What is the SMILES notation for (3S)-1-ethyl-3-[[4-(3-methoxyphenyl)phenyl]methyl]-4-[2-(2-oxopyrrolidin-1-yl)acetyl]piperazin-2-one?
The canonical SMILES for (3S)-1-ethyl-3-[[4-(3-methoxyphenyl)phenyl]methyl]-4-[2-(2-oxopyrrolidin-1-yl)acetyl]piperazin-2-one is CCN1CCN(C(=O)CN2CCCC2=O)[C@@H](Cc2ccc(-c3cccc(OC)c3)cc2)C1=O.
What is the InChIKey of (3S)-1-ethyl-3-[[4-(3-methoxyphenyl)phenyl]methyl]-4-[2-(2-oxopyrrolidin-1-yl)acetyl]piperazin-2-one?
The InChIKey is MYNJIEOHRJLPHP-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-3-27-14-15-29(25(31)18-28-13-5-8-24(28)30)23(26(27)32)16-19-9-11-20(12-10-19)21-6-4-7-22(17-21)33-2/h4,6-7,9-12,17,23H,3,5,8,13-16,18H2,1-2H3/t23-/m0/s1.
What are the key properties of (3S)-1-ethyl-3-[[4-(3-methoxyphenyl)phenyl]methyl]-4-[2-(2-oxopyrrolidin-1-yl)acetyl]piperazin-2-one?
(3S)-1-ethyl-3-[[4-(3-methoxyphenyl)phenyl]methyl]-4-[2-(2-oxopyrrolidin-1-yl)acetyl]piperazin-2-one has a molecular weight of 449.55 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethyl-3-[[4-(3-methoxyphenyl)phenyl]methyl]-4-[2-(2-oxopyrrolidin-1-yl)acetyl]piperazin-2-one is sourced from PubChem (CID 95811765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).