4-[(1R,5S)-3-hydroxy-3-propyl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile

C21H24N2O — CID 44550970

IUPAC4-[(1R,5S)-3-hydroxy-3-propyl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
SMILESCCCC1(O)C[C@H]2CC[C@@H](C1)N2c1ccc(C#N)c2ccccc12
InChIInChI=1S/C21H24N2O/c1-2-11-21(24)12-16-8-9-17(13-21)23(16)20-10-7-15(14-22)18-5-3-4-6-19(18)20/h3-7,10,16-17,24H,2,8-9,11-13H2,1H3/t16-,17+,21?
InChIKeyJIUSIBKOPCNAIN-QRTHJKPMSA-N
MW320.44 g/mol
LogP4.37
Rot. Bonds3

About 4-[(1R,5S)-3-hydroxy-3-propyl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile

4-[(1R,5S)-3-hydroxy-3-propyl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile (PubChem CID 44550970) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 4-[(1R,5S)-3-hydroxy-3-propyl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(1R,5S)-3-hydroxy-3-propyl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
PubChem CID44550970
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name4-[(1R,5S)-3-hydroxy-3-propyl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
SMILESCCCC1(O)C[C@H]2CC[C@@H](C1)N2c1ccc(C#N)c2ccccc12
InChIInChI=1S/C21H24N2O/c1-2-11-21(24)12-16-8-9-17(13-21)23(16)20-10-7-15(14-22)18-5-3-4-6-19(18)20/h3-7,10,16-17,24H,2,8-9,11-13H2,1H3/t16-,17+,21?
InChIKeyJIUSIBKOPCNAIN-QRTHJKPMSA-N
XLogP4.37
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(1R,5S)-3-hydroxy-3-propyl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-3-hydroxy-3-propyl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(1R,5S)-3-hydroxy-3-propyl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile (CID 44550970) is 4-[(1R,5S)-3-hydroxy-3-propyl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(1R,5S)-3-hydroxy-3-propyl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(1R,5S)-3-hydroxy-3-propyl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile is CCCC1(O)C[C@H]2CC[C@@H](C1)N2c1ccc(C#N)c2ccccc12.
What is the InChIKey of 4-[(1R,5S)-3-hydroxy-3-propyl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile?
The InChIKey is JIUSIBKOPCNAIN-QRTHJKPMSA-N. The full InChI is InChI=1S/C21H24N2O/c1-2-11-21(24)12-16-8-9-17(13-21)23(16)20-10-7-15(14-22)18-5-3-4-6-19(18)20/h3-7,10,16-17,24H,2,8-9,11-13H2,1H3/t16-,17+,21?.
What are the key properties of 4-[(1R,5S)-3-hydroxy-3-propyl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile?
4-[(1R,5S)-3-hydroxy-3-propyl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile has a molecular weight of 320.44 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-3-hydroxy-3-propyl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 44550970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).