[4-(2-methylpropoxy)phenyl]-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone

C35H45N3O3 — CID 110066405

About [4-(2-methylpropoxy)phenyl]-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone

[4-(2-methylpropoxy)phenyl]-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone (PubChem CID 110066405) has the molecular formula C35H45N3O3 and a molecular weight of 555.76 g/mol. Its IUPAC name is [4-(2-methylpropoxy)phenyl]-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone.

Molecular Properties

• Compound Name: [4-(2-methylpropoxy)phenyl]-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
• PubChem CID: 110066405
• Molecular Formula: C35H45N3O3
• Molecular Weight: 555.76 g/mol
• Exact Mass: 555.35
• IUPAC Name: [4-(2-methylpropoxy)phenyl]-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
• SMILES: CC(C)COc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(Cc4ccccn4)C3)CC2)cc1
• InChI: InChI=1S/C35H45N3O3/c1-28(2)26-41-32-15-13-30(14-16-32)34(39)38-21-18-35(19-22-38)17-7-5-10-29-9-3-4-12-33(29)40-24-23-37(27-35)25-31-11-6-8-20-36-31/h3-4,6,8-9,11-16,20,28H,5,7,10,17-19,21-27H2,1-2H3
• InChIKey: PSKYKNDRDNWICX-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.76
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [4-(2-methylpropoxy)phenyl]-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone (CID 110066405) is [4-(2-methylpropoxy)phenyl]-[5-(pyridin-2-ylmethyl)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 [4-(2-methylpropoxy)phenyl]-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?

The canonical SMILES for [4-(2-methylpropoxy)phenyl]-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone is CC(C)COc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(Cc4ccccn4)C3)CC2)cc1.

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

The InChIKey is PSKYKNDRDNWICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O3/c1-28(2)26-41-32-15-13-30(14-16-32)34(39)38-21-18-35(19-22-38)17-7-5-10-29-9-3-4-12-33(29)40-24-23-37(27-35)25-31-11-6-8-20-36-31/h3-4,6,8-9,11-16,20,28H,5,7,10,17-19,21-27H2,1-2H3.

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

[4-(2-methylpropoxy)phenyl]-[5-(pyridin-2-ylmethyl)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 555.76 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-methylpropoxy)phenyl]-[5-(pyridin-2-ylmethyl)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 110066405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).