(4S)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one

C22H24ClN3O3 — CID 8550212

IUPAC(4S)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cccc(N2C[C@@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2=O)c1
InChIInChI=1S/C22H24ClN3O3/c1-29-20-7-3-6-19(14-20)26-15-16(12-21(26)27)22(28)25-10-8-24(9-11-25)18-5-2-4-17(23)13-18/h2-7,13-14,16H,8-12,15H2,1H3/t16-/m0/s1
InChIKeyYFJLOEUOCWGFHI-INIZCTEOSA-N
MW413.91 g/mol
LogP3.05
Rot. Bonds4

About (4S)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one

(4S)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one (PubChem CID 8550212) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is (4S)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
PubChem CID8550212
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name(4S)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cccc(N2C[C@@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2=O)c1
InChIInChI=1S/C22H24ClN3O3/c1-29-20-7-3-6-19(14-20)26-15-16(12-21(26)27)22(28)25-10-8-24(9-11-25)18-5-2-4-17(23)13-18/h2-7,13-14,16H,8-12,15H2,1H3/t16-/m0/s1
InChIKeyYFJLOEUOCWGFHI-INIZCTEOSA-N
XLogP3.05
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 24680226
(4R)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 34365838
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one
CID 17191849
(4R)-4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 29129258
4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(3-chlorophenyl)pyrrolidin-2-one
CID 134035368
(4R)-1-(3-methoxyphenyl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 9375968
tert-butyl 4-[1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 42651559
tert-butyl 4-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 29132211
1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 9388657
(4S)-1-(3-chlorophenyl)-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 29134624
(4S)-1-(3-methoxyphenyl)-4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 29136650
(4S)-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidin-2-one
CID 92746625

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one (CID 8550212) is (4S)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one is COc1cccc(N2C[C@@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2=O)c1.
What is the InChIKey of (4S)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is YFJLOEUOCWGFHI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-29-20-7-3-6-19(14-20)26-15-16(12-21(26)27)22(28)25-10-8-24(9-11-25)18-5-2-4-17(23)13-18/h2-7,13-14,16H,8-12,15H2,1H3/t16-/m0/s1.
What are the key properties of (4S)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one?
(4S)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 413.91 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 8550212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).