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

C30H38N4O3 — CID 133065892

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

1'-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (PubChem CID 133065892) has the molecular formula C30H38N4O3 and a molecular weight of 502.66 g/mol. Its IUPAC name is 1'-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 1'-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
• PubChem CID: 133065892
• Molecular Formula: C30H38N4O3
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.29
• IUPAC Name: 1'-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
• SMILES: COc1cccc(-c2[nH]ncc2CN2CCC3(CCCCc4ccccc4OCC(=O)N(C)C3)CC2)c1
• InChI: InChI=1S/C30H38N4O3/c1-33-22-30(13-6-5-9-23-8-3-4-12-27(23)37-21-28(33)35)14-16-34(17-15-30)20-25-19-31-32-29(25)24-10-7-11-26(18-24)36-2/h3-4,7-8,10-12,18-19H,5-6,9,13-17,20-22H2,1-2H3,(H,31,32)
• InChIKey: ZSHURBVTEPSHCK-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 70.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1'-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (CID 133065892) is 1'-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.

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

The canonical SMILES for 1'-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is COc1cccc(-c2[nH]ncc2CN2CCC3(CCCCc4ccccc4OCC(=O)N(C)C3)CC2)c1.

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

The InChIKey is ZSHURBVTEPSHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O3/c1-33-22-30(13-6-5-9-23-8-3-4-12-27(23)37-21-28(33)35)14-16-34(17-15-30)20-25-19-31-32-29(25)24-10-7-11-26(18-24)36-2/h3-4,7-8,10-12,18-19H,5-6,9,13-17,20-22H2,1-2H3,(H,31,32).

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

1'-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one has a molecular weight of 502.66 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is sourced from PubChem (CID 133065892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).