4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-chlorophenyl)phenyl]benzonitrile

C27H24ClN3O — CID 135339397

IUPAC4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-chlorophenyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3C4CCC3CC(N)C4)ccc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H24ClN3O/c28-21-8-5-18(6-9-21)25-12-7-20(13-26(25)19-3-1-17(16-29)2-4-19)27(32)31-23-10-11-24(31)15-22(30)14-23/h1-9,12-13,22-24H,10-11,14-15,30H2
InChIKeyXVIZLVVLVCGRHB-UHFFFAOYSA-N
MW441.96 g/mol
LogP5.64
Rot. Bonds3

About 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-chlorophenyl)phenyl]benzonitrile

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-chlorophenyl)phenyl]benzonitrile (PubChem CID 135339397) has the molecular formula C27H24ClN3O and a molecular weight of 441.96 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-chlorophenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-chlorophenyl)phenyl]benzonitrile
PubChem CID135339397
Molecular FormulaC27H24ClN3O
Molecular Weight441.96 g/mol
Exact Mass441.16
IUPAC Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-chlorophenyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3C4CCC3CC(N)C4)ccc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H24ClN3O/c28-21-8-5-18(6-9-21)25-12-7-20(13-26(25)19-3-1-17(16-29)2-4-19)27(32)31-23-10-11-24(31)15-22(30)14-23/h1-9,12-13,22-24H,10-11,14-15,30H2
InChIKeyXVIZLVVLVCGRHB-UHFFFAOYSA-N
XLogP5.64
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-chlorophenyl)phenyl]benzonitrile?
The IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-chlorophenyl)phenyl]benzonitrile (CID 135339397) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-chlorophenyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-chlorophenyl)phenyl]benzonitrile?
The canonical SMILES for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-chlorophenyl)phenyl]benzonitrile is N#Cc1ccc(-c2cc(C(=O)N3C4CCC3CC(N)C4)ccc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-chlorophenyl)phenyl]benzonitrile?
The InChIKey is XVIZLVVLVCGRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O/c28-21-8-5-18(6-9-21)25-12-7-20(13-26(25)19-3-1-17(16-29)2-4-19)27(32)31-23-10-11-24(31)15-22(30)14-23/h1-9,12-13,22-24H,10-11,14-15,30H2.
What are the key properties of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-chlorophenyl)phenyl]benzonitrile?
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-chlorophenyl)phenyl]benzonitrile has a molecular weight of 441.96 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-chlorophenyl)phenyl]benzonitrile is sourced from PubChem (CID 135339397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).