(4S)-1'-[(2,4-dimethylphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

C31H44N2O2 — CID 110072185

About (4S)-1'-[(2,4-dimethylphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

(4S)-1'-[(2,4-dimethylphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (PubChem CID 110072185) has the molecular formula C31H44N2O2 and a molecular weight of 476.71 g/mol. Its IUPAC name is (4S)-1'-[(2,4-dimethylphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

Molecular Properties

• Compound Name: (4S)-1'-[(2,4-dimethylphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
• PubChem CID: 110072185
• Molecular Formula: C31H44N2O2
• Molecular Weight: 476.71 g/mol
• Exact Mass: 476.34
• IUPAC Name: (4S)-1'-[(2,4-dimethylphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
• SMILES: Cc1ccc(CN2CCC3(CCCCc4ccccc4OC[C@H](CC(C)C)NC3=O)CC2)c(C)c1
• InChI: InChI=1S/C31H44N2O2/c1-23(2)19-28-22-35-29-11-6-5-9-26(29)10-7-8-14-31(30(34)32-28)15-17-33(18-16-31)21-27-13-12-24(3)20-25(27)4/h5-6,9,11-13,20,23,28H,7-8,10,14-19,21-22H2,1-4H3,(H,32,34)/t28-/m0/s1
• InChIKey: RCLXFGJAAPFXPN-NDEPHWFRSA-N
• XLogP: 6.22
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.71
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4S)-1'-[(2,4-dimethylphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The IUPAC name of (4S)-1'-[(2,4-dimethylphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (CID 110072185) is (4S)-1'-[(2,4-dimethylphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

What is the SMILES notation for (4S)-1'-[(2,4-dimethylphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The canonical SMILES for (4S)-1'-[(2,4-dimethylphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is Cc1ccc(CN2CCC3(CCCCc4ccccc4OC[C@H](CC(C)C)NC3=O)CC2)c(C)c1.

What is the InChIKey of (4S)-1'-[(2,4-dimethylphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The InChIKey is RCLXFGJAAPFXPN-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H44N2O2/c1-23(2)19-28-22-35-29-11-6-5-9-26(29)10-7-8-14-31(30(34)32-28)15-17-33(18-16-31)21-27-13-12-24(3)20-25(27)4/h5-6,9,11-13,20,23,28H,7-8,10,14-19,21-22H2,1-4H3,(H,32,34)/t28-/m0/s1.

What are the key properties of (4S)-1'-[(2,4-dimethylphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

(4S)-1'-[(2,4-dimethylphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one has a molecular weight of 476.71 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1'-[(2,4-dimethylphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 110072185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).