4-[[(2S,8S)-2-amino-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile

C22H19Cl2N3O2 — CID 69123120

IUPAC4-[[(2S,8S)-2-amino-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
SMILESCOC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2C[C@@H](N)C[C@@]12Cc1ccc(C#N)cc1
InChIInChI=1S/C22H19Cl2N3O2/c1-29-20-19(15-6-16(23)8-17(24)7-15)21(28)27-12-18(26)10-22(20,27)9-13-2-4-14(11-25)5-3-13/h2-8,18H,9-10,12,26H2,1H3/t18-,22-/m0/s1
InChIKeyWLQUACSBRMBRBB-AVRDEDQJSA-N
MW428.32 g/mol
LogP3.78
Rot. Bonds4

About 4-[[(2S,8S)-2-amino-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile

4-[[(2S,8S)-2-amino-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (PubChem CID 69123120) has the molecular formula C22H19Cl2N3O2 and a molecular weight of 428.32 g/mol. Its IUPAC name is 4-[[(2S,8S)-2-amino-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2S,8S)-2-amino-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
PubChem CID69123120
Molecular FormulaC22H19Cl2N3O2
Molecular Weight428.32 g/mol
Exact Mass427.09
IUPAC Name4-[[(2S,8S)-2-amino-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
SMILESCOC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2C[C@@H](N)C[C@@]12Cc1ccc(C#N)cc1
InChIInChI=1S/C22H19Cl2N3O2/c1-29-20-19(15-6-16(23)8-17(24)7-15)21(28)27-12-18(26)10-22(20,27)9-13-2-4-14(11-25)5-3-13/h2-8,18H,9-10,12,26H2,1H3/t18-,22-/m0/s1
InChIKeyWLQUACSBRMBRBB-AVRDEDQJSA-N
XLogP3.78
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,8S)-2-amino-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(2S,8S)-2-amino-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (CID 69123120) is 4-[[(2S,8S)-2-amino-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2S,8S)-2-amino-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(2S,8S)-2-amino-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is COC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2C[C@@H](N)C[C@@]12Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[(2S,8S)-2-amino-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
The InChIKey is WLQUACSBRMBRBB-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H19Cl2N3O2/c1-29-20-19(15-6-16(23)8-17(24)7-15)21(28)27-12-18(26)10-22(20,27)9-13-2-4-14(11-25)5-3-13/h2-8,18H,9-10,12,26H2,1H3/t18-,22-/m0/s1.
What are the key properties of 4-[[(2S,8S)-2-amino-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
4-[[(2S,8S)-2-amino-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile has a molecular weight of 428.32 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,8S)-2-amino-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is sourced from PubChem (CID 69123120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).