[6-acetamido-8-benzyl-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] acetate

C24H22Cl2N2O4 — CID 69123113

IUPAC[6-acetamido-8-benzyl-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] acetate
SMILESCC(=O)NC1CN2C(=O)C(c3cc(Cl)cc(Cl)c3)=C(OC(C)=O)C2(Cc2ccccc2)C1
InChIInChI=1S/C24H22Cl2N2O4/c1-14(29)27-20-12-24(11-16-6-4-3-5-7-16)22(32-15(2)30)21(23(31)28(24)13-20)17-8-18(25)10-19(26)9-17/h3-10,20H,11-13H2,1-2H3,(H,27,29)
InChIKeyWCGQZMQUPQXSLR-UHFFFAOYSA-N
MW473.36 g/mol
LogP4.00
Rot. Bonds5

About [6-acetamido-8-benzyl-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] acetate

[6-acetamido-8-benzyl-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] acetate (PubChem CID 69123113) has the molecular formula C24H22Cl2N2O4 and a molecular weight of 473.36 g/mol. Its IUPAC name is [6-acetamido-8-benzyl-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] acetate.

Molecular Properties

Compound Name[6-acetamido-8-benzyl-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] acetate
PubChem CID69123113
Molecular FormulaC24H22Cl2N2O4
Molecular Weight473.36 g/mol
Exact Mass472.10
IUPAC Name[6-acetamido-8-benzyl-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] acetate
SMILESCC(=O)NC1CN2C(=O)C(c3cc(Cl)cc(Cl)c3)=C(OC(C)=O)C2(Cc2ccccc2)C1
InChIInChI=1S/C24H22Cl2N2O4/c1-14(29)27-20-12-24(11-16-6-4-3-5-7-16)22(32-15(2)30)21(23(31)28(24)13-20)17-8-18(25)10-19(26)9-17/h3-10,20H,11-13H2,1-2H3,(H,27,29)
InChIKeyWCGQZMQUPQXSLR-UHFFFAOYSA-N
XLogP4.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [6-acetamido-8-benzyl-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-acetamido-8-benzyl-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] acetate?
The IUPAC name of [6-acetamido-8-benzyl-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] acetate (CID 69123113) is [6-acetamido-8-benzyl-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] acetate.
What is the SMILES notation for [6-acetamido-8-benzyl-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] acetate?
The canonical SMILES for [6-acetamido-8-benzyl-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] acetate is CC(=O)NC1CN2C(=O)C(c3cc(Cl)cc(Cl)c3)=C(OC(C)=O)C2(Cc2ccccc2)C1.
What is the InChIKey of [6-acetamido-8-benzyl-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] acetate?
The InChIKey is WCGQZMQUPQXSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O4/c1-14(29)27-20-12-24(11-16-6-4-3-5-7-16)22(32-15(2)30)21(23(31)28(24)13-20)17-8-18(25)10-19(26)9-17/h3-10,20H,11-13H2,1-2H3,(H,27,29).
What are the key properties of [6-acetamido-8-benzyl-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] acetate?
[6-acetamido-8-benzyl-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] acetate has a molecular weight of 473.36 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-acetamido-8-benzyl-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl] acetate is sourced from PubChem (CID 69123113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).