4-[[(2R)-6-(3,5-dichlorophenyl)-7-ethyl-2-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile

C23H20Cl2N2O2 — CID 11697590

IUPAC4-[[(2R)-6-(3,5-dichlorophenyl)-7-ethyl-2-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
SMILESCCC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2C[C@H](O)CC12Cc1ccc(C#N)cc1
InChIInChI=1S/C23H20Cl2N2O2/c1-2-20-21(16-7-17(24)9-18(25)8-16)22(29)27-13-19(28)11-23(20,27)10-14-3-5-15(12-26)6-4-14/h3-9,19,28H,2,10-11,13H2,1H3/t19-,23?/m1/s1
InChIKeyNGHYQRAQNBLANY-HWYAHNCWSA-N
MW427.33 g/mol
LogP4.62
Rot. Bonds4

About 4-[[(2R)-6-(3,5-dichlorophenyl)-7-ethyl-2-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile

4-[[(2R)-6-(3,5-dichlorophenyl)-7-ethyl-2-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (PubChem CID 11697590) has the molecular formula C23H20Cl2N2O2 and a molecular weight of 427.33 g/mol. Its IUPAC name is 4-[[(2R)-6-(3,5-dichlorophenyl)-7-ethyl-2-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2R)-6-(3,5-dichlorophenyl)-7-ethyl-2-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
PubChem CID11697590
Molecular FormulaC23H20Cl2N2O2
Molecular Weight427.33 g/mol
Exact Mass426.09
IUPAC Name4-[[(2R)-6-(3,5-dichlorophenyl)-7-ethyl-2-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
SMILESCCC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2C[C@H](O)CC12Cc1ccc(C#N)cc1
InChIInChI=1S/C23H20Cl2N2O2/c1-2-20-21(16-7-17(24)9-18(25)8-16)22(29)27-13-19(28)11-23(20,27)10-14-3-5-15(12-26)6-4-14/h3-9,19,28H,2,10-11,13H2,1H3/t19-,23?/m1/s1
InChIKeyNGHYQRAQNBLANY-HWYAHNCWSA-N
XLogP4.62
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[(2R)-6-(3,5-dichlorophenyl)-7-ethyl-2-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile 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 4-[[(2R)-6-(3,5-dichlorophenyl)-7-ethyl-2-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(2R)-6-(3,5-dichlorophenyl)-7-ethyl-2-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (CID 11697590) is 4-[[(2R)-6-(3,5-dichlorophenyl)-7-ethyl-2-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2R)-6-(3,5-dichlorophenyl)-7-ethyl-2-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(2R)-6-(3,5-dichlorophenyl)-7-ethyl-2-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is CCC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2C[C@H](O)CC12Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[(2R)-6-(3,5-dichlorophenyl)-7-ethyl-2-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
The InChIKey is NGHYQRAQNBLANY-HWYAHNCWSA-N. The full InChI is InChI=1S/C23H20Cl2N2O2/c1-2-20-21(16-7-17(24)9-18(25)8-16)22(29)27-13-19(28)11-23(20,27)10-14-3-5-15(12-26)6-4-14/h3-9,19,28H,2,10-11,13H2,1H3/t19-,23?/m1/s1.
What are the key properties of 4-[[(2R)-6-(3,5-dichlorophenyl)-7-ethyl-2-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
4-[[(2R)-6-(3,5-dichlorophenyl)-7-ethyl-2-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile has a molecular weight of 427.33 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-6-(3,5-dichlorophenyl)-7-ethyl-2-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is sourced from PubChem (CID 11697590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).