(3R)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one

C21H23N3O3 — CID 7677868

IUPAC(3R)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
SMILESCOc1ccc(N2CCN(C(=O)C[C@H]3NC(=O)c4ccccc43)CC2)cc1
InChIInChI=1S/C21H23N3O3/c1-27-16-8-6-15(7-9-16)23-10-12-24(13-11-23)20(25)14-19-17-4-2-3-5-18(17)21(26)22-19/h2-9,19H,10-14H2,1H3,(H,22,26)/t19-/m1/s1
InChIKeyQKVAWLUVSLSISH-LJQANCHMSA-N
MW365.43 g/mol
LogP2.22
Rot. Bonds4

About (3R)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one

(3R)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one (PubChem CID 7677868) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (3R)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3R)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
PubChem CID7677868
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(3R)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
SMILESCOc1ccc(N2CCN(C(=O)C[C@H]3NC(=O)c4ccccc43)CC2)cc1
InChIInChI=1S/C21H23N3O3/c1-27-16-8-6-15(7-9-16)23-10-12-24(13-11-23)20(25)14-19-17-4-2-3-5-18(17)21(26)22-19/h2-9,19H,10-14H2,1H3,(H,22,26)/t19-/m1/s1
InChIKeyQKVAWLUVSLSISH-LJQANCHMSA-N
XLogP2.22
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 125170500
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 8012085
3-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
CID 156609502
2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-(1-phenylpiperidin-4-yl)acetamide
CID 154843739
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
(3S)-3-[2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 95399045
2-(2-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 6466814
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
CID 4993912
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 6985939
2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
CID 9272079
3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 18089201

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of (3R)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one (CID 7677868) is (3R)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3R)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3R)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one is COc1ccc(N2CCN(C(=O)C[C@H]3NC(=O)c4ccccc43)CC2)cc1.
What is the InChIKey of (3R)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The InChIKey is QKVAWLUVSLSISH-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-27-16-8-6-15(7-9-16)23-10-12-24(13-11-23)20(25)14-19-17-4-2-3-5-18(17)21(26)22-19/h2-9,19H,10-14H2,1H3,(H,22,26)/t19-/m1/s1.
What are the key properties of (3R)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
(3R)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one has a molecular weight of 365.43 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 7677868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).