3-(5-chloro-3-pyridinyl)-8-[(E)-2-phenylprop-1-enyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile

C22H22ClN3 — CID 18519933

IUPAC3-(5-chloro-3-pyridinyl)-8-[(E)-2-phenylprop-1-enyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESC/C(=C\N1C2CCC1CC(C#N)(c1cncc(Cl)c1)C2)c1ccccc1
InChIInChI=1S/C22H22ClN3/c1-16(17-5-3-2-4-6-17)14-26-20-7-8-21(26)11-22(10-20,15-24)18-9-19(23)13-25-12-18/h2-6,9,12-14,20-21H,7-8,10-11H2,1H3/b16-14+
InChIKeyVFWCDPRAVIBJTN-JQIJEIRASA-N
MW363.89 g/mol
LogP5.18
Rot. Bonds3

About 3-(5-chloro-3-pyridinyl)-8-[(E)-2-phenylprop-1-enyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile

3-(5-chloro-3-pyridinyl)-8-[(E)-2-phenylprop-1-enyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 18519933) has the molecular formula C22H22ClN3 and a molecular weight of 363.89 g/mol. Its IUPAC name is 3-(5-chloro-3-pyridinyl)-8-[(E)-2-phenylprop-1-enyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name3-(5-chloro-3-pyridinyl)-8-[(E)-2-phenylprop-1-enyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID18519933
Molecular FormulaC22H22ClN3
Molecular Weight363.89 g/mol
Exact Mass363.15
IUPAC Name3-(5-chloro-3-pyridinyl)-8-[(E)-2-phenylprop-1-enyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESC/C(=C\N1C2CCC1CC(C#N)(c1cncc(Cl)c1)C2)c1ccccc1
InChIInChI=1S/C22H22ClN3/c1-16(17-5-3-2-4-6-17)14-26-20-7-8-21(26)11-22(10-20,15-24)18-9-19(23)13-25-12-18/h2-6,9,12-14,20-21H,7-8,10-11H2,1H3/b16-14+
InChIKeyVFWCDPRAVIBJTN-JQIJEIRASA-N
XLogP5.18
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.89
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(5-chloro-3-pyridinyl)-8-[(E)-2-phenylprop-1-enyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile with MolForge

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Related Compounds

3-Chloro-5-(1-methylpyrrolidin-2-yl)pyridine
CID 19421759
13-Chloro-2-(1-propan-2-ylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 68168663
2-Chloro-5-phenylnicotinonitrile
CID 2764043
2-(6-Chloro-5-phenyl-3-pyridinyl)-7-methyl-7-azabicyclo[2.2.1]heptane
CID 44404233
2-(6-Chloro-3-pyridinyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene
CID 44304627
3-(6-Chloro-3-pyridinyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene
CID 44304805
3-[1-(3-Chlorobenzyl)-2-piperidinyl]pyridine
CID 2857375
8-Azabicyclo[3.2.1]octane,8-[bis(2-chlorophenyl)methyl]-3-(2-pyridinyl)-,(3-exo)-
CID 44181744
Exo-8-[bis(2-chlorophenyl)methyl]-3-(5-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octane
CID 44248791
Exo-8-[bis(2-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octane
CID 44248916
Exo-8-[bis(2-chlorophenyl)methyl]-3-(4-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octane
CID 44248918
Exo-8-[bis(2-chlorophenyl)methyl]-3-(3-pyridinyl)-8-azabicyclo[3.2.1]octane
CID 44249047

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-pyridinyl)-8-[(E)-2-phenylprop-1-enyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of 3-(5-chloro-3-pyridinyl)-8-[(E)-2-phenylprop-1-enyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 18519933) is 3-(5-chloro-3-pyridinyl)-8-[(E)-2-phenylprop-1-enyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for 3-(5-chloro-3-pyridinyl)-8-[(E)-2-phenylprop-1-enyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for 3-(5-chloro-3-pyridinyl)-8-[(E)-2-phenylprop-1-enyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile is C/C(=C\N1C2CCC1CC(C#N)(c1cncc(Cl)c1)C2)c1ccccc1.
What is the InChIKey of 3-(5-chloro-3-pyridinyl)-8-[(E)-2-phenylprop-1-enyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is VFWCDPRAVIBJTN-JQIJEIRASA-N. The full InChI is InChI=1S/C22H22ClN3/c1-16(17-5-3-2-4-6-17)14-26-20-7-8-21(26)11-22(10-20,15-24)18-9-19(23)13-25-12-18/h2-6,9,12-14,20-21H,7-8,10-11H2,1H3/b16-14+.
What are the key properties of 3-(5-chloro-3-pyridinyl)-8-[(E)-2-phenylprop-1-enyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile?
3-(5-chloro-3-pyridinyl)-8-[(E)-2-phenylprop-1-enyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 363.89 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-pyridinyl)-8-[(E)-2-phenylprop-1-enyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 18519933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).