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

C34H40N2O4 — CID 110066450

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

2-(1,3-benzodioxol-5-yl)-1-(5-benzylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)ethanone (PubChem CID 110066450) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-(5-benzylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)ethanone.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-1-(5-benzylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)ethanone
• PubChem CID: 110066450
• Molecular Formula: C34H40N2O4
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.30
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-1-(5-benzylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)ethanone
• SMILES: O=C(Cc1ccc2c(c1)OCO2)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3)C2)CC1
• InChI: InChI=1S/C34H40N2O4/c37-33(23-28-13-14-31-32(22-28)40-26-39-31)36-18-16-34(17-19-36)15-7-6-11-29-10-4-5-12-30(29)38-21-20-35(25-34)24-27-8-2-1-3-9-27/h1-5,8-10,12-14,22H,6-7,11,15-21,23-26H2
• InChIKey: BNAUURBCWDZWIT-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 51.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(5-benzylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)ethanone (CID 110066450) is 2-(1,3-benzodioxol-5-yl)-1-(5-benzylspiro[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-(1,3-benzodioxol-5-yl)-1-(5-benzylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)ethanone?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-(5-benzylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)ethanone is O=C(Cc1ccc2c(c1)OCO2)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3)C2)CC1.

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

The InChIKey is BNAUURBCWDZWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O4/c37-33(23-28-13-14-31-32(22-28)40-26-39-31)36-18-16-34(17-19-36)15-7-6-11-29-10-4-5-12-30(29)38-21-20-35(25-34)24-27-8-2-1-3-9-27/h1-5,8-10,12-14,22H,6-7,11,15-21,23-26H2.

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

2-(1,3-benzodioxol-5-yl)-1-(5-benzylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)ethanone has a molecular weight of 540.70 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-1-(5-benzylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)ethanone is sourced from PubChem (CID 110066450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).