3-cyclopentyl-1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one

C34H48N2O3 — CID 110067221

About 3-cyclopentyl-1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one

3-cyclopentyl-1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one (PubChem CID 110067221) has the molecular formula C34H48N2O3 and a molecular weight of 532.77 g/mol. Its IUPAC name is 3-cyclopentyl-1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-cyclopentyl-1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one
• PubChem CID: 110067221
• Molecular Formula: C34H48N2O3
• Molecular Weight: 532.77 g/mol
• Exact Mass: 532.37
• IUPAC Name: 3-cyclopentyl-1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one
• SMILES: COc1ccc(CN2CCOc3ccccc3CCCCC3(CCN(C(=O)CCC4CCCC4)CC3)C2)cc1
• InChI: InChI=1S/C34H48N2O3/c1-38-31-16-13-29(14-17-31)26-35-24-25-39-32-12-5-4-10-30(32)11-6-7-19-34(27-35)20-22-36(23-21-34)33(37)18-15-28-8-2-3-9-28/h4-5,10,12-14,16-17,28H,2-3,6-9,11,15,18-27H2,1H3
• InChIKey: WBZOXUPCFAJDEH-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.77
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one?

The IUPAC name of 3-cyclopentyl-1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one (CID 110067221) is 3-cyclopentyl-1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one.

What is the SMILES notation for 3-cyclopentyl-1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one?

The canonical SMILES for 3-cyclopentyl-1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one is COc1ccc(CN2CCOc3ccccc3CCCCC3(CCN(C(=O)CCC4CCCC4)CC3)C2)cc1.

What is the InChIKey of 3-cyclopentyl-1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one?

The InChIKey is WBZOXUPCFAJDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O3/c1-38-31-16-13-29(14-17-31)26-35-24-25-39-32-12-5-4-10-30(32)11-6-7-19-34(27-35)20-22-36(23-21-34)33(37)18-15-28-8-2-3-9-28/h4-5,10,12-14,16-17,28H,2-3,6-9,11,15,18-27H2,1H3.

What are the key properties of 3-cyclopentyl-1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one?

3-cyclopentyl-1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one has a molecular weight of 532.77 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one is sourced from PubChem (CID 110067221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).