(6R)-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-6-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-1-carbonitrile

C22H15Cl2N3O2 — CID 11531932

IUPAC(6R)-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-6-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
SMILESN#CC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2C[C@H](O)CC12Cc1ccc(C#N)cc1
InChIInChI=1S/C22H15Cl2N3O2/c23-16-5-15(6-17(24)7-16)20-19(11-26)22(9-18(28)12-27(22)21(20)29)8-13-1-3-14(10-25)4-2-13/h1-7,18,28H,8-9,12H2/t18-,22?/m1/s1
InChIKeyRUJVDPGBXHXIKO-ZZWBGTBQSA-N
MW424.29 g/mol
LogP3.73
Rot. Bonds3

About (6R)-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-6-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-1-carbonitrile

(6R)-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-6-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-1-carbonitrile (PubChem CID 11531932) has the molecular formula C22H15Cl2N3O2 and a molecular weight of 424.29 g/mol. Its IUPAC name is (6R)-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-6-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-1-carbonitrile.

Molecular Properties

Compound Name(6R)-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-6-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
PubChem CID11531932
Molecular FormulaC22H15Cl2N3O2
Molecular Weight424.29 g/mol
Exact Mass423.05
IUPAC Name(6R)-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-6-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
SMILESN#CC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2C[C@H](O)CC12Cc1ccc(C#N)cc1
InChIInChI=1S/C22H15Cl2N3O2/c23-16-5-15(6-17(24)7-16)20-19(11-26)22(9-18(28)12-27(22)21(20)29)8-13-1-3-14(10-25)4-2-13/h1-7,18,28H,8-9,12H2/t18-,22?/m1/s1
InChIKeyRUJVDPGBXHXIKO-ZZWBGTBQSA-N
XLogP3.73
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-6-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-1-carbonitrile?
The IUPAC name of (6R)-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-6-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-1-carbonitrile (CID 11531932) is (6R)-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-6-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-1-carbonitrile.
What is the SMILES notation for (6R)-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-6-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-1-carbonitrile?
The canonical SMILES for (6R)-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-6-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-1-carbonitrile is N#CC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2C[C@H](O)CC12Cc1ccc(C#N)cc1.
What is the InChIKey of (6R)-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-6-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-1-carbonitrile?
The InChIKey is RUJVDPGBXHXIKO-ZZWBGTBQSA-N. The full InChI is InChI=1S/C22H15Cl2N3O2/c23-16-5-15(6-17(24)7-16)20-19(11-26)22(9-18(28)12-27(22)21(20)29)8-13-1-3-14(10-25)4-2-13/h1-7,18,28H,8-9,12H2/t18-,22?/m1/s1.
What are the key properties of (6R)-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-6-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-1-carbonitrile?
(6R)-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-6-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-1-carbonitrile has a molecular weight of 424.29 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-6-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-1-carbonitrile is sourced from PubChem (CID 11531932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).