2-(1,2-benzoxazol-3-yl)-1-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone

C31H41N3O3 — CID 110068809

About 2-(1,2-benzoxazol-3-yl)-1-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone

2-(1,2-benzoxazol-3-yl)-1-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone (PubChem CID 110068809) has the molecular formula C31H41N3O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1,2-benzoxazol-3-yl)-1-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
• PubChem CID: 110068809
• Molecular Formula: C31H41N3O3
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.31
• IUPAC Name: 2-(1,2-benzoxazol-3-yl)-1-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
• SMILES: CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)Cc3noc4ccccc34)CC2)C1
• InChI: InChI=1S/C31H41N3O3/c1-24(2)22-33-19-20-36-28-12-5-3-9-25(28)10-7-8-14-31(23-33)15-17-34(18-16-31)30(35)21-27-26-11-4-6-13-29(26)37-32-27/h3-6,9,11-13,24H,7-8,10,14-23H2,1-2H3
• InChIKey: RTWHZJUXMNPURD-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 58.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone?

The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone (CID 110068809) is 2-(1,2-benzoxazol-3-yl)-1-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone.

What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone?

The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone is CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)Cc3noc4ccccc34)CC2)C1.

What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone?

The InChIKey is RTWHZJUXMNPURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O3/c1-24(2)22-33-19-20-36-28-12-5-3-9-25(28)10-7-8-14-31(23-33)15-17-34(18-16-31)30(35)21-27-26-11-4-6-13-29(26)37-32-27/h3-6,9,11-13,24H,7-8,10,14-23H2,1-2H3.

What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone?

2-(1,2-benzoxazol-3-yl)-1-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone has a molecular weight of 503.69 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2-benzoxazol-3-yl)-1-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 110068809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).