4-[(1S)-1-hydroxy-5-methoxy-1-piperidin-3-ylpentyl]-3-(3-methylphenyl)benzonitrile

C25H32N2O2 — CID 68849944

IUPAC4-[(1S)-1-hydroxy-5-methoxy-1-piperidin-3-ylpentyl]-3-(3-methylphenyl)benzonitrile
SMILESCOCCCC[C@@](O)(c1ccc(C#N)cc1-c1cccc(C)c1)C1CCCNC1
InChIInChI=1S/C25H32N2O2/c1-19-7-5-8-21(15-19)23-16-20(17-26)10-11-24(23)25(28,12-3-4-14-29-2)22-9-6-13-27-18-22/h5,7-8,10-11,15-16,22,27-28H,3-4,6,9,12-14,18H2,1-2H3/t22?,25-/m0/s1
InChIKeyJFVLMTNMWKRJJB-TUXUZCGSSA-N
MW392.54 g/mol
LogP4.54
Rot. Bonds8

About 4-[(1S)-1-hydroxy-5-methoxy-1-piperidin-3-ylpentyl]-3-(3-methylphenyl)benzonitrile

4-[(1S)-1-hydroxy-5-methoxy-1-piperidin-3-ylpentyl]-3-(3-methylphenyl)benzonitrile (PubChem CID 68849944) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is 4-[(1S)-1-hydroxy-5-methoxy-1-piperidin-3-ylpentyl]-3-(3-methylphenyl)benzonitrile.

Molecular Properties

Compound Name4-[(1S)-1-hydroxy-5-methoxy-1-piperidin-3-ylpentyl]-3-(3-methylphenyl)benzonitrile
PubChem CID68849944
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name4-[(1S)-1-hydroxy-5-methoxy-1-piperidin-3-ylpentyl]-3-(3-methylphenyl)benzonitrile
SMILESCOCCCC[C@@](O)(c1ccc(C#N)cc1-c1cccc(C)c1)C1CCCNC1
InChIInChI=1S/C25H32N2O2/c1-19-7-5-8-21(15-19)23-16-20(17-26)10-11-24(23)25(28,12-3-4-14-29-2)22-9-6-13-27-18-22/h5,7-8,10-11,15-16,22,27-28H,3-4,6,9,12-14,18H2,1-2H3/t22?,25-/m0/s1
InChIKeyJFVLMTNMWKRJJB-TUXUZCGSSA-N
XLogP4.54
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(1S)-1-hydroxy-5-methoxy-1-piperidin-3-ylpentyl]-3-(3-methylphenyl)benzonitrile 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-[(1S)-1-hydroxy-5-methoxy-1-piperidin-3-ylpentyl]-3-(3-methylphenyl)benzonitrile?
The IUPAC name of 4-[(1S)-1-hydroxy-5-methoxy-1-piperidin-3-ylpentyl]-3-(3-methylphenyl)benzonitrile (CID 68849944) is 4-[(1S)-1-hydroxy-5-methoxy-1-piperidin-3-ylpentyl]-3-(3-methylphenyl)benzonitrile.
What is the SMILES notation for 4-[(1S)-1-hydroxy-5-methoxy-1-piperidin-3-ylpentyl]-3-(3-methylphenyl)benzonitrile?
The canonical SMILES for 4-[(1S)-1-hydroxy-5-methoxy-1-piperidin-3-ylpentyl]-3-(3-methylphenyl)benzonitrile is COCCCC[C@@](O)(c1ccc(C#N)cc1-c1cccc(C)c1)C1CCCNC1.
What is the InChIKey of 4-[(1S)-1-hydroxy-5-methoxy-1-piperidin-3-ylpentyl]-3-(3-methylphenyl)benzonitrile?
The InChIKey is JFVLMTNMWKRJJB-TUXUZCGSSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-19-7-5-8-21(15-19)23-16-20(17-26)10-11-24(23)25(28,12-3-4-14-29-2)22-9-6-13-27-18-22/h5,7-8,10-11,15-16,22,27-28H,3-4,6,9,12-14,18H2,1-2H3/t22?,25-/m0/s1.
What are the key properties of 4-[(1S)-1-hydroxy-5-methoxy-1-piperidin-3-ylpentyl]-3-(3-methylphenyl)benzonitrile?
4-[(1S)-1-hydroxy-5-methoxy-1-piperidin-3-ylpentyl]-3-(3-methylphenyl)benzonitrile has a molecular weight of 392.54 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-hydroxy-5-methoxy-1-piperidin-3-ylpentyl]-3-(3-methylphenyl)benzonitrile is sourced from PubChem (CID 68849944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).