3-(5-chloro-3-pyridinyl)-8-(2-phenylbut-3-en-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile

C23H24ClN3 — CID 18519939

IUPAC3-(5-chloro-3-pyridinyl)-8-(2-phenylbut-3-en-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESC=CC(C)(c1ccccc1)N1C2CCC1CC(C#N)(c1cncc(Cl)c1)C2
InChIInChI=1S/C23H24ClN3/c1-3-22(2,17-7-5-4-6-8-17)27-20-9-10-21(27)13-23(12-20,16-25)18-11-19(24)15-26-14-18/h3-8,11,14-15,20-21H,1,9-10,12-13H2,2H3
InChIKeySUJXTVODSYQLKQ-UHFFFAOYSA-N
MW377.92 g/mol
LogP5.22
Rot. Bonds4

About 3-(5-chloro-3-pyridinyl)-8-(2-phenylbut-3-en-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile

3-(5-chloro-3-pyridinyl)-8-(2-phenylbut-3-en-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 18519939) has the molecular formula C23H24ClN3 and a molecular weight of 377.92 g/mol. Its IUPAC name is 3-(5-chloro-3-pyridinyl)-8-(2-phenylbut-3-en-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name3-(5-chloro-3-pyridinyl)-8-(2-phenylbut-3-en-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID18519939
Molecular FormulaC23H24ClN3
Molecular Weight377.92 g/mol
Exact Mass377.17
IUPAC Name3-(5-chloro-3-pyridinyl)-8-(2-phenylbut-3-en-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESC=CC(C)(c1ccccc1)N1C2CCC1CC(C#N)(c1cncc(Cl)c1)C2
InChIInChI=1S/C23H24ClN3/c1-3-22(2,17-7-5-4-6-8-17)27-20-9-10-21(27)13-23(12-20,16-25)18-11-19(24)15-26-14-18/h3-8,11,14-15,20-21H,1,9-10,12-13H2,2H3
InChIKeySUJXTVODSYQLKQ-UHFFFAOYSA-N
XLogP5.22
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.92
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-pyridinyl)-8-(2-phenylbut-3-en-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of 3-(5-chloro-3-pyridinyl)-8-(2-phenylbut-3-en-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 18519939) is 3-(5-chloro-3-pyridinyl)-8-(2-phenylbut-3-en-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for 3-(5-chloro-3-pyridinyl)-8-(2-phenylbut-3-en-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for 3-(5-chloro-3-pyridinyl)-8-(2-phenylbut-3-en-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile is C=CC(C)(c1ccccc1)N1C2CCC1CC(C#N)(c1cncc(Cl)c1)C2.
What is the InChIKey of 3-(5-chloro-3-pyridinyl)-8-(2-phenylbut-3-en-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is SUJXTVODSYQLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3/c1-3-22(2,17-7-5-4-6-8-17)27-20-9-10-21(27)13-23(12-20,16-25)18-11-19(24)15-26-14-18/h3-8,11,14-15,20-21H,1,9-10,12-13H2,2H3.
What are the key properties of 3-(5-chloro-3-pyridinyl)-8-(2-phenylbut-3-en-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
3-(5-chloro-3-pyridinyl)-8-(2-phenylbut-3-en-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 377.92 g/mol, XLogP of 5.22, 4 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-(2-phenylbut-3-en-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 18519939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).