(3R)-3-methyl-1'-[(4-methylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

C27H36N2O2 — CID 110074937

About (3R)-3-methyl-1'-[(4-methylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

(3R)-3-methyl-1'-[(4-methylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (PubChem CID 110074937) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is (3R)-3-methyl-1'-[(4-methylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: (3R)-3-methyl-1'-[(4-methylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
• PubChem CID: 110074937
• Molecular Formula: C27H36N2O2
• Molecular Weight: 420.60 g/mol
• Exact Mass: 420.28
• IUPAC Name: (3R)-3-methyl-1'-[(4-methylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
• SMILES: Cc1ccc(CN2CCC3(CCCCc4ccccc4O[C@H](C)C(=O)NC3)CC2)cc1
• InChI: InChI=1S/C27H36N2O2/c1-21-10-12-23(13-11-21)19-29-17-15-27(16-18-29)14-6-5-8-24-7-3-4-9-25(24)31-22(2)26(30)28-20-27/h3-4,7,9-13,22H,5-6,8,14-20H2,1-2H3,(H,28,30)/t22-/m1/s1
• InChIKey: AFQRFLFSRLNEFT-JOCHJYFZSA-N
• XLogP: 4.89
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.60
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1'-[(4-methylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?

The IUPAC name of (3R)-3-methyl-1'-[(4-methylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (CID 110074937) is (3R)-3-methyl-1'-[(4-methylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.

What is the SMILES notation for (3R)-3-methyl-1'-[(4-methylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?

The canonical SMILES for (3R)-3-methyl-1'-[(4-methylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is Cc1ccc(CN2CCC3(CCCCc4ccccc4O[C@H](C)C(=O)NC3)CC2)cc1.

What is the InChIKey of (3R)-3-methyl-1'-[(4-methylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?

The InChIKey is AFQRFLFSRLNEFT-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-21-10-12-23(13-11-21)19-29-17-15-27(16-18-29)14-6-5-8-24-7-3-4-9-25(24)31-22(2)26(30)28-20-27/h3-4,7,9-13,22H,5-6,8,14-20H2,1-2H3,(H,28,30)/t22-/m1/s1.

What are the key properties of (3R)-3-methyl-1'-[(4-methylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?

(3R)-3-methyl-1'-[(4-methylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one has a molecular weight of 420.60 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-methyl-1'-[(4-methylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is sourced from PubChem (CID 110074937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).