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

C22H17Cl2N5O2 — CID 91333473

IUPAC4-[[(2S,8S)-2-azido-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=[N+]=[N-])C[C@@]12Cc1ccc(C#N)cc1
InChIInChI=1S/C22H17Cl2N5O2/c1-31-20-19(15-6-16(23)8-17(24)7-15)21(30)29-12-18(27-28-26)10-22(20,29)9-13-2-4-14(11-25)5-3-13/h2-8,18H,9-10,12H2,1H3/t18-,22-/m0/s1
InChIKeyDBVYUKDJCABSAD-AVRDEDQJSA-N
MW454.32 g/mol
LogP5.13
Rot. Bonds5

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

4-[[(2S,8S)-2-azido-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (PubChem CID 91333473) has the molecular formula C22H17Cl2N5O2 and a molecular weight of 454.32 g/mol. Its IUPAC name is 4-[[(2S,8S)-2-azido-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2S,8S)-2-azido-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
PubChem CID91333473
Molecular FormulaC22H17Cl2N5O2
Molecular Weight454.32 g/mol
Exact Mass453.08
IUPAC Name4-[[(2S,8S)-2-azido-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=[N+]=[N-])C[C@@]12Cc1ccc(C#N)cc1
InChIInChI=1S/C22H17Cl2N5O2/c1-31-20-19(15-6-16(23)8-17(24)7-15)21(30)29-12-18(27-28-26)10-22(20,29)9-13-2-4-14(11-25)5-3-13/h2-8,18H,9-10,12H2,1H3/t18-,22-/m0/s1
InChIKeyDBVYUKDJCABSAD-AVRDEDQJSA-N
XLogP5.13
TPSA102.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.32
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] acetate
CID 16718975
N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]-N-methylacetamide
CID 69123073
N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide
CID 69123302
N-[(2S,8R)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide
CID 69123305
4-[[(2S)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-tridecyltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
CID 69138567
methyl 1-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]triazole-4-carboxylate
CID 69123153
4-[[6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(3-methylbutanoyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
CID 69236361
4-[[(2S,8S)-6-(3,5-dichlorophenyl)-2-(5-iodo-4-tridecanoyltriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
CID 69238250
(6S,7aS)-6-azido-2-(3,5-dichlorophenyl)-7a-[(4-isocyanophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
CID 59715452
2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-azido-2-[(4-cyanophenyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 140530826
methyl 2-[(4-cyanophenyl)methyl]-1-[2-(3,5-dichlorophenyl)acetyl]pyrrolidine-2-carboxylate
CID 69194834
4-[[2-(3,5-dimethylphenyl)-6-hydroxy-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile
CID 71054282

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,8S)-2-azido-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-azido-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (CID 91333473) is 4-[[(2S,8S)-2-azido-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-azido-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-azido-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=[N+]=[N-])C[C@@]12Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[(2S,8S)-2-azido-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
The InChIKey is DBVYUKDJCABSAD-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H17Cl2N5O2/c1-31-20-19(15-6-16(23)8-17(24)7-15)21(30)29-12-18(27-28-26)10-22(20,29)9-13-2-4-14(11-25)5-3-13/h2-8,18H,9-10,12H2,1H3/t18-,22-/m0/s1.
What are the key properties of 4-[[(2S,8S)-2-azido-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
4-[[(2S,8S)-2-azido-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile has a molecular weight of 454.32 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,8S)-2-azido-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is sourced from PubChem (CID 91333473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).