N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(7-hydroxy-2-azaspiro[3.5]nonan-2-yl)benzamide

C31H39N3O3 — CID 176982845

About N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(7-hydroxy-2-azaspiro[3.5]nonan-2-yl)benzamide

N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(7-hydroxy-2-azaspiro[3.5]nonan-2-yl)benzamide (PubChem CID 176982845) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(7-hydroxy-2-azaspiro[3.5]nonan-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(7-hydroxy-2-azaspiro[3.5]nonan-2-yl)benzamide
• PubChem CID: 176982845
• Molecular Formula: C31H39N3O3
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.30
• IUPAC Name: N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(7-hydroxy-2-azaspiro[3.5]nonan-2-yl)benzamide
• SMILES: Cc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CC5(CCC(O)CC5)C4)cc3)C2(C)C)ccc1C#N
• InChI: InChI=1S/C31H39N3O3/c1-20-16-25(11-8-22(20)17-32)37-28-29(2,3)27(30(28,4)5)33-26(36)21-6-9-23(10-7-21)34-18-31(19-34)14-12-24(35)13-15-31/h6-11,16,24,27-28,35H,12-15,18-19H2,1-5H3,(H,33,36)
• InChIKey: ZUHDOQZVHBTGIH-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(7-hydroxy-2-azaspiro[3.5]nonan-2-yl)benzamide?

The IUPAC name of N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(7-hydroxy-2-azaspiro[3.5]nonan-2-yl)benzamide (CID 176982845) is N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(7-hydroxy-2-azaspiro[3.5]nonan-2-yl)benzamide.

What is the SMILES notation for N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(7-hydroxy-2-azaspiro[3.5]nonan-2-yl)benzamide?

The canonical SMILES for N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(7-hydroxy-2-azaspiro[3.5]nonan-2-yl)benzamide is Cc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CC5(CCC(O)CC5)C4)cc3)C2(C)C)ccc1C#N.

What is the InChIKey of N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(7-hydroxy-2-azaspiro[3.5]nonan-2-yl)benzamide?

The InChIKey is ZUHDOQZVHBTGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3/c1-20-16-25(11-8-22(20)17-32)37-28-29(2,3)27(30(28,4)5)33-26(36)21-6-9-23(10-7-21)34-18-31(19-34)14-12-24(35)13-15-31/h6-11,16,24,27-28,35H,12-15,18-19H2,1-5H3,(H,33,36).

What are the key properties of N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(7-hydroxy-2-azaspiro[3.5]nonan-2-yl)benzamide?

N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(7-hydroxy-2-azaspiro[3.5]nonan-2-yl)benzamide has a molecular weight of 501.67 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(7-hydroxy-2-azaspiro[3.5]nonan-2-yl)benzamide is sourced from PubChem (CID 176982845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).