4-[3-[4-(4-cyclopentyl-5-fluoro-2-methyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]propoxy]benzonitrile

C30H38FN3O — CID 138618459

About 4-[3-[4-(4-cyclopentyl-5-fluoro-2-methyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]propoxy]benzonitrile

4-[3-[4-(4-cyclopentyl-5-fluoro-2-methyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]propoxy]benzonitrile (PubChem CID 138618459) has the molecular formula C30H38FN3O and a molecular weight of 475.65 g/mol. Its IUPAC name is 4-[3-[4-(4-cyclopentyl-5-fluoro-2-methyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]propoxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-(4-cyclopentyl-5-fluoro-2-methyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]propoxy]benzonitrile
• PubChem CID: 138618459
• Molecular Formula: C30H38FN3O
• Molecular Weight: 475.65 g/mol
• Exact Mass: 475.30
• IUPAC Name: 4-[3-[4-(4-cyclopentyl-5-fluoro-2-methyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]propoxy]benzonitrile
• SMILES: CN1Cc2cccc(F)c2C(C2CCCC2)(C2CCN(CCCOc3ccc(C#N)cc3)CC2)C1
• InChI: InChI=1S/C30H38FN3O/c1-33-21-24-6-4-9-28(31)29(24)30(22-33,25-7-2-3-8-25)26-14-17-34(18-15-26)16-5-19-35-27-12-10-23(20-32)11-13-27/h4,6,9-13,25-26H,2-3,5,7-8,14-19,21-22H2,1H3
• InChIKey: ODUBSMHAIJIEOB-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 39.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.65
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(4-cyclopentyl-5-fluoro-2-methyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]propoxy]benzonitrile?

The IUPAC name of 4-[3-[4-(4-cyclopentyl-5-fluoro-2-methyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]propoxy]benzonitrile (CID 138618459) is 4-[3-[4-(4-cyclopentyl-5-fluoro-2-methyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]propoxy]benzonitrile.

What is the SMILES notation for 4-[3-[4-(4-cyclopentyl-5-fluoro-2-methyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]propoxy]benzonitrile?

The canonical SMILES for 4-[3-[4-(4-cyclopentyl-5-fluoro-2-methyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]propoxy]benzonitrile is CN1Cc2cccc(F)c2C(C2CCCC2)(C2CCN(CCCOc3ccc(C#N)cc3)CC2)C1.

What is the InChIKey of 4-[3-[4-(4-cyclopentyl-5-fluoro-2-methyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]propoxy]benzonitrile?

The InChIKey is ODUBSMHAIJIEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN3O/c1-33-21-24-6-4-9-28(31)29(24)30(22-33,25-7-2-3-8-25)26-14-17-34(18-15-26)16-5-19-35-27-12-10-23(20-32)11-13-27/h4,6,9-13,25-26H,2-3,5,7-8,14-19,21-22H2,1H3.

What are the key properties of 4-[3-[4-(4-cyclopentyl-5-fluoro-2-methyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]propoxy]benzonitrile?

4-[3-[4-(4-cyclopentyl-5-fluoro-2-methyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]propoxy]benzonitrile has a molecular weight of 475.65 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(4-cyclopentyl-5-fluoro-2-methyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 138618459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).