[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(2,6-dimethylphenyl)methanone

C31H42N2O2 — CID 133073972

About [5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(2,6-dimethylphenyl)methanone

[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(2,6-dimethylphenyl)methanone (PubChem CID 133073972) has the molecular formula C31H42N2O2 and a molecular weight of 474.69 g/mol. Its IUPAC name is [5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(2,6-dimethylphenyl)methanone.

Molecular Properties

• Compound Name: [5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(2,6-dimethylphenyl)methanone
• PubChem CID: 133073972
• Molecular Formula: C31H42N2O2
• Molecular Weight: 474.69 g/mol
• Exact Mass: 474.32
• IUPAC Name: [5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(2,6-dimethylphenyl)methanone
• SMILES: Cc1cccc(C)c1C(=O)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1
• InChI: InChI=1S/C31H42N2O2/c1-24-8-7-9-25(2)29(24)30(34)33-18-16-31(17-19-33)15-6-5-11-27-10-3-4-12-28(27)35-21-20-32(23-31)22-26-13-14-26/h3-4,7-10,12,26H,5-6,11,13-23H2,1-2H3
• InChIKey: AZBRDRINWJPXAE-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.69
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of [5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(2,6-dimethylphenyl)methanone (CID 133073972) is [5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(2,6-dimethylphenyl)methanone.

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

The canonical SMILES for [5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(2,6-dimethylphenyl)methanone is Cc1cccc(C)c1C(=O)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1.

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

The InChIKey is AZBRDRINWJPXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O2/c1-24-8-7-9-25(2)29(24)30(34)33-18-16-31(17-19-33)15-6-5-11-27-10-3-4-12-28(27)35-21-20-32(23-31)22-26-13-14-26/h3-4,7-10,12,26H,5-6,11,13-23H2,1-2H3.

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

[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(2,6-dimethylphenyl)methanone has a molecular weight of 474.69 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(2,6-dimethylphenyl)methanone is sourced from PubChem (CID 133073972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).