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

C31H41N5O2 — CID 133073603

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

4-pyrazol-1-yl-1-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]butan-1-one (PubChem CID 133073603) has the molecular formula C31H41N5O2 and a molecular weight of 515.70 g/mol. Its IUPAC name is 4-pyrazol-1-yl-1-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-pyrazol-1-yl-1-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]butan-1-one
• PubChem CID: 133073603
• Molecular Formula: C31H41N5O2
• Molecular Weight: 515.70 g/mol
• Exact Mass: 515.33
• IUPAC Name: 4-pyrazol-1-yl-1-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]butan-1-one
• SMILES: O=C(CCCn1cccn1)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccn3)C2)CC1
• InChI: InChI=1S/C31H41N5O2/c37-30(13-7-19-36-20-8-18-33-36)35-21-15-31(16-22-35)14-5-3-10-27-9-1-2-12-29(27)38-24-23-34(26-31)25-28-11-4-6-17-32-28/h1-2,4,6,8-9,11-12,17-18,20H,3,5,7,10,13-16,19,21-26H2
• InChIKey: TUAMPJVIHPTRMW-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.70
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-pyrazol-1-yl-1-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]butan-1-one (CID 133073603) is 4-pyrazol-1-yl-1-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]butan-1-one.

What is the SMILES notation for 4-pyrazol-1-yl-1-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]butan-1-one?

The canonical SMILES for 4-pyrazol-1-yl-1-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]butan-1-one is O=C(CCCn1cccn1)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccn3)C2)CC1.

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

The InChIKey is TUAMPJVIHPTRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O2/c37-30(13-7-19-36-20-8-18-33-36)35-21-15-31(16-22-35)14-5-3-10-27-9-1-2-12-29(27)38-24-23-34(26-31)25-28-11-4-6-17-32-28/h1-2,4,6,8-9,11-12,17-18,20H,3,5,7,10,13-16,19,21-26H2.

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

4-pyrazol-1-yl-1-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]butan-1-one has a molecular weight of 515.70 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-pyrazol-1-yl-1-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]butan-1-one is sourced from PubChem (CID 133073603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).