1-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-3-[3-(3-chlorophenyl)phenyl]-5-imino-3-methylpyrrolidin-2-one

C24H26ClN3O2 — CID 59388176

IUPAC1-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-3-[3-(3-chlorophenyl)phenyl]-5-imino-3-methylpyrrolidin-2-one
SMILES[H]/N=C1\CC(C)(c2cccc(-c3cccc(Cl)c3)c2)C(=O)N1C[C@@H]1CCN(C(C)=O)C1
InChIInChI=1S/C24H26ClN3O2/c1-16(29)27-10-9-17(14-27)15-28-22(26)13-24(2,23(28)30)20-7-3-5-18(11-20)19-6-4-8-21(25)12-19/h3-8,11-12,17,26H,9-10,13-15H2,1-2H3/b26-22+/t17-,24?/m1/s1
InChIKeyKVQZUWREXRZMEK-TXKBSCROSA-N
MW423.94 g/mol
LogP4.34
Rot. Bonds4

About 1-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-3-[3-(3-chlorophenyl)phenyl]-5-imino-3-methylpyrrolidin-2-one

1-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-3-[3-(3-chlorophenyl)phenyl]-5-imino-3-methylpyrrolidin-2-one (PubChem CID 59388176) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is 1-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-3-[3-(3-chlorophenyl)phenyl]-5-imino-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-3-[3-(3-chlorophenyl)phenyl]-5-imino-3-methylpyrrolidin-2-one
PubChem CID59388176
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC Name1-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-3-[3-(3-chlorophenyl)phenyl]-5-imino-3-methylpyrrolidin-2-one
SMILES[H]/N=C1\CC(C)(c2cccc(-c3cccc(Cl)c3)c2)C(=O)N1C[C@@H]1CCN(C(C)=O)C1
InChIInChI=1S/C24H26ClN3O2/c1-16(29)27-10-9-17(14-27)15-28-22(26)13-24(2,23(28)30)20-7-3-5-18(11-20)19-6-4-8-21(25)12-19/h3-8,11-12,17,26H,9-10,13-15H2,1-2H3/b26-22+/t17-,24?/m1/s1
InChIKeyKVQZUWREXRZMEK-TXKBSCROSA-N
XLogP4.34
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-3-[3-(3-chlorophenyl)phenyl]-5-imino-3-methylpyrrolidin-2-one?
The IUPAC name of 1-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-3-[3-(3-chlorophenyl)phenyl]-5-imino-3-methylpyrrolidin-2-one (CID 59388176) is 1-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-3-[3-(3-chlorophenyl)phenyl]-5-imino-3-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-3-[3-(3-chlorophenyl)phenyl]-5-imino-3-methylpyrrolidin-2-one?
The canonical SMILES for 1-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-3-[3-(3-chlorophenyl)phenyl]-5-imino-3-methylpyrrolidin-2-one is [H]/N=C1\CC(C)(c2cccc(-c3cccc(Cl)c3)c2)C(=O)N1C[C@@H]1CCN(C(C)=O)C1.
What is the InChIKey of 1-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-3-[3-(3-chlorophenyl)phenyl]-5-imino-3-methylpyrrolidin-2-one?
The InChIKey is KVQZUWREXRZMEK-TXKBSCROSA-N. The full InChI is InChI=1S/C24H26ClN3O2/c1-16(29)27-10-9-17(14-27)15-28-22(26)13-24(2,23(28)30)20-7-3-5-18(11-20)19-6-4-8-21(25)12-19/h3-8,11-12,17,26H,9-10,13-15H2,1-2H3/b26-22+/t17-,24?/m1/s1.
What are the key properties of 1-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-3-[3-(3-chlorophenyl)phenyl]-5-imino-3-methylpyrrolidin-2-one?
1-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-3-[3-(3-chlorophenyl)phenyl]-5-imino-3-methylpyrrolidin-2-one has a molecular weight of 423.94 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-3-[3-(3-chlorophenyl)phenyl]-5-imino-3-methylpyrrolidin-2-one is sourced from PubChem (CID 59388176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).