[3-(dimethylamino)phenyl]-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone

C32H39N5O3 — CID 110069312

About [3-(dimethylamino)phenyl]-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone

[3-(dimethylamino)phenyl]-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone (PubChem CID 110069312) has the molecular formula C32H39N5O3 and a molecular weight of 541.70 g/mol. Its IUPAC name is [3-(dimethylamino)phenyl]-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone.

Molecular Properties

• Compound Name: [3-(dimethylamino)phenyl]-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
• PubChem CID: 110069312
• Molecular Formula: C32H39N5O3
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.31
• IUPAC Name: [3-(dimethylamino)phenyl]-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
• SMILES: CN(C)c1cccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(C(=O)c4cnccn4)C3)CC2)c1
• InChI: InChI=1S/C32H39N5O3/c1-35(2)27-11-7-10-26(22-27)30(38)36-18-14-32(15-19-36)13-6-5-9-25-8-3-4-12-29(25)40-21-20-37(24-32)31(39)28-23-33-16-17-34-28/h3-4,7-8,10-12,16-17,22-23H,5-6,9,13-15,18-21,24H2,1-2H3
• InChIKey: CBAAASUGJYWYCR-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)phenyl]-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?

The IUPAC name of [3-(dimethylamino)phenyl]-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone (CID 110069312) is [3-(dimethylamino)phenyl]-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone.

What is the SMILES notation for [3-(dimethylamino)phenyl]-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?

The canonical SMILES for [3-(dimethylamino)phenyl]-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone is CN(C)c1cccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(C(=O)c4cnccn4)C3)CC2)c1.

What is the InChIKey of [3-(dimethylamino)phenyl]-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?

The InChIKey is CBAAASUGJYWYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O3/c1-35(2)27-11-7-10-26(22-27)30(38)36-18-14-32(15-19-36)13-6-5-9-25-8-3-4-12-29(25)40-21-20-37(24-32)31(39)28-23-33-16-17-34-28/h3-4,7-8,10-12,16-17,22-23H,5-6,9,13-15,18-21,24H2,1-2H3.

What are the key properties of [3-(dimethylamino)phenyl]-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?

[3-(dimethylamino)phenyl]-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone has a molecular weight of 541.70 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(dimethylamino)phenyl]-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 110069312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).