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

C35H44N2O3 — CID 110067231

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

1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-3-phenylpropan-1-one (PubChem CID 110067231) has the molecular formula C35H44N2O3 and a molecular weight of 540.75 g/mol. Its IUPAC name is 1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-3-phenylpropan-1-one.

Molecular Properties

• Compound Name: 1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-3-phenylpropan-1-one
• PubChem CID: 110067231
• Molecular Formula: C35H44N2O3
• Molecular Weight: 540.75 g/mol
• Exact Mass: 540.34
• IUPAC Name: 1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-3-phenylpropan-1-one
• SMILES: COc1ccc(CN2CCOc3ccccc3CCCCC3(CCN(C(=O)CCc4ccccc4)CC3)C2)cc1
• InChI: InChI=1S/C35H44N2O3/c1-39-32-17-14-30(15-18-32)27-36-25-26-40-33-13-6-5-11-31(33)12-7-8-20-35(28-36)21-23-37(24-22-35)34(38)19-16-29-9-3-2-4-10-29/h2-6,9-11,13-15,17-18H,7-8,12,16,19-28H2,1H3
• InChIKey: FQFUTLHHYGNBSH-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.75
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-3-phenylpropan-1-one (CID 110067231) is 1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-3-phenylpropan-1-one.

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

The canonical SMILES for 1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-3-phenylpropan-1-one is COc1ccc(CN2CCOc3ccccc3CCCCC3(CCN(C(=O)CCc4ccccc4)CC3)C2)cc1.

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

The InChIKey is FQFUTLHHYGNBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O3/c1-39-32-17-14-30(15-18-32)27-36-25-26-40-33-13-6-5-11-31(33)12-7-8-20-35(28-36)21-23-37(24-22-35)34(38)19-16-29-9-3-2-4-10-29/h2-6,9-11,13-15,17-18H,7-8,12,16,19-28H2,1H3.

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

1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-3-phenylpropan-1-one has a molecular weight of 540.75 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 110067231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).