3-[6-[3-(2,6-dimethylpiperidin-1-yl)propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile

C33H38N4O2 — CID 68906154

About 3-[6-[3-(2,6-dimethylpiperidin-1-yl)propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile

3-[6-[3-(2,6-dimethylpiperidin-1-yl)propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile (PubChem CID 68906154) has the molecular formula C33H38N4O2 and a molecular weight of 522.69 g/mol. Its IUPAC name is 3-[6-[3-(2,6-dimethylpiperidin-1-yl)propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[6-[3-(2,6-dimethylpiperidin-1-yl)propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile
• PubChem CID: 68906154
• Molecular Formula: C33H38N4O2
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.30
• IUPAC Name: 3-[6-[3-(2,6-dimethylpiperidin-1-yl)propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile
• SMILES: CC1CCCC(C)N1CCCOc1ccc2cc(-c3nn(C4CCCCO4)c4ccc(C#N)cc34)ccc2c1
• InChI: InChI=1S/C33H38N4O2/c1-23-7-5-8-24(2)36(23)16-6-18-38-29-14-13-26-20-28(12-11-27(26)21-29)33-30-19-25(22-34)10-15-31(30)37(35-33)32-9-3-4-17-39-32/h10-15,19-21,23-24,32H,3-9,16-18H2,1-2H3
• InChIKey: CAZJOHCVOGPQSE-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 63.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(2,6-dimethylpiperidin-1-yl)propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile?

The IUPAC name of 3-[6-[3-(2,6-dimethylpiperidin-1-yl)propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile (CID 68906154) is 3-[6-[3-(2,6-dimethylpiperidin-1-yl)propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile.

What is the SMILES notation for 3-[6-[3-(2,6-dimethylpiperidin-1-yl)propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile?

The canonical SMILES for 3-[6-[3-(2,6-dimethylpiperidin-1-yl)propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile is CC1CCCC(C)N1CCCOc1ccc2cc(-c3nn(C4CCCCO4)c4ccc(C#N)cc34)ccc2c1.

What is the InChIKey of 3-[6-[3-(2,6-dimethylpiperidin-1-yl)propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile?

The InChIKey is CAZJOHCVOGPQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O2/c1-23-7-5-8-24(2)36(23)16-6-18-38-29-14-13-26-20-28(12-11-27(26)21-29)33-30-19-25(22-34)10-15-31(30)37(35-33)32-9-3-4-17-39-32/h10-15,19-21,23-24,32H,3-9,16-18H2,1-2H3.

What are the key properties of 3-[6-[3-(2,6-dimethylpiperidin-1-yl)propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile?

3-[6-[3-(2,6-dimethylpiperidin-1-yl)propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile has a molecular weight of 522.69 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-(2,6-dimethylpiperidin-1-yl)propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile is sourced from PubChem (CID 68906154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).