(4S)-4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one

C25H29N3O5 — CID 29132030

IUPAC(4S)-4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
SMILESCOc1ccc(CC(=O)N2CCN(C(=O)[C@H]3CC(=O)N(c4ccccc4)C3)CC2)cc1OC
InChIInChI=1S/C25H29N3O5/c1-32-21-9-8-18(14-22(21)33-2)15-23(29)26-10-12-27(13-11-26)25(31)19-16-24(30)28(17-19)20-6-4-3-5-7-20/h3-9,14,19H,10-13,15-17H2,1-2H3/t19-/m0/s1
InChIKeyQHESPCIOYAYVOM-IBGZPJMESA-N
MW451.52 g/mol
LogP1.97
Rot. Bonds6

About (4S)-4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one

(4S)-4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one (PubChem CID 29132030) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is (4S)-4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
PubChem CID29132030
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name(4S)-4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
SMILESCOc1ccc(CC(=O)N2CCN(C(=O)[C@H]3CC(=O)N(c4ccccc4)C3)CC2)cc1OC
InChIInChI=1S/C25H29N3O5/c1-32-21-9-8-18(14-22(21)33-2)15-23(29)26-10-12-27(13-11-26)25(31)19-16-24(30)28(17-19)20-6-4-3-5-7-20/h3-9,14,19H,10-13,15-17H2,1-2H3/t19-/m0/s1
InChIKeyQHESPCIOYAYVOM-IBGZPJMESA-N
XLogP1.97
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one with MolForge

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Related Compounds

ethyl 4-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 7374839
1-phenyl-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 2977525
(4R)-1-(2-methoxyphenyl)-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 8713514
4-(4-benzoylpiperazine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 47004546
N-[2-(4-methoxyphenyl)ethyl]-1-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 39353527
4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one
CID 43057140
(4R)-4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 29140001
4-[4-(2,2-dimethylpropyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 110629361
N-(2-methoxyphenyl)-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide
CID 17118625
4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 17120613
1-(3,4-dimethoxyphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 56572578
N-[1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]benzamide
CID 46576773

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one?
The IUPAC name of (4S)-4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one (CID 29132030) is (4S)-4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one?
The canonical SMILES for (4S)-4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one is COc1ccc(CC(=O)N2CCN(C(=O)[C@H]3CC(=O)N(c4ccccc4)C3)CC2)cc1OC.
What is the InChIKey of (4S)-4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one?
The InChIKey is QHESPCIOYAYVOM-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29N3O5/c1-32-21-9-8-18(14-22(21)33-2)15-23(29)26-10-12-27(13-11-26)25(31)19-16-24(30)28(17-19)20-6-4-3-5-7-20/h3-9,14,19H,10-13,15-17H2,1-2H3/t19-/m0/s1.
What are the key properties of (4S)-4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one?
(4S)-4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one has a molecular weight of 451.52 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 29132030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).