(3S)-1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione

C22H24ClN3O3 — CID 7920491

IUPAC(3S)-1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
SMILESCOc1cc(Cl)c(C)cc1N1C(=O)C[C@H](N2CCN(c3ccccc3)CC2)C1=O
InChIInChI=1S/C22H24ClN3O3/c1-15-12-18(20(29-2)13-17(15)23)26-21(27)14-19(22(26)28)25-10-8-24(9-11-25)16-6-4-3-5-7-16/h3-7,12-13,19H,8-11,14H2,1-2H3/t19-/m0/s1
InChIKeyLHOAEWBGXFRIQT-IBGZPJMESA-N
MW413.91 g/mol
LogP3.11
Rot. Bonds4

About (3S)-1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione

(3S)-1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione (PubChem CID 7920491) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is (3S)-1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
PubChem CID7920491
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name(3S)-1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
SMILESCOc1cc(Cl)c(C)cc1N1C(=O)C[C@H](N2CCN(c3ccccc3)CC2)C1=O
InChIInChI=1S/C22H24ClN3O3/c1-15-12-18(20(29-2)13-17(15)23)26-21(27)14-19(22(26)28)25-10-8-24(9-11-25)16-6-4-3-5-7-16/h3-7,12-13,19H,8-11,14H2,1-2H3/t19-/m0/s1
InChIKeyLHOAEWBGXFRIQT-IBGZPJMESA-N
XLogP3.11
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidine-2,5-dione
CID 2419259
(3S)-1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7920490
(3S)-1-(2-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1087567
1-(2,5-dimethoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 3729955
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 17483005
(3S)-1-(2-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 896564
(3R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 2126419
(3S)-1-(3,5-dichlorophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1369612
(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 7923588
(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 7923586
(3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1213323
(3R)-3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 2085222

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione (CID 7920491) is (3S)-1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione is COc1cc(Cl)c(C)cc1N1C(=O)C[C@H](N2CCN(c3ccccc3)CC2)C1=O.
What is the InChIKey of (3S)-1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione?
The InChIKey is LHOAEWBGXFRIQT-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-15-12-18(20(29-2)13-17(15)23)26-21(27)14-19(22(26)28)25-10-8-24(9-11-25)16-6-4-3-5-7-16/h3-7,12-13,19H,8-11,14H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione?
(3S)-1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione has a molecular weight of 413.91 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7920491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).