(1-cyclohexylazetidin-3-yl)-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone

C34H48N4O2 — CID 110066365

About (1-cyclohexylazetidin-3-yl)-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone

(1-cyclohexylazetidin-3-yl)-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone (PubChem CID 110066365) has the molecular formula C34H48N4O2 and a molecular weight of 544.78 g/mol. Its IUPAC name is (1-cyclohexylazetidin-3-yl)-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone.

Molecular Properties

• Compound Name: (1-cyclohexylazetidin-3-yl)-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
• PubChem CID: 110066365
• Molecular Formula: C34H48N4O2
• Molecular Weight: 544.78 g/mol
• Exact Mass: 544.38
• IUPAC Name: (1-cyclohexylazetidin-3-yl)-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
• SMILES: O=C(C1CN(C2CCCCC2)C1)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccncc3)C2)CC1
• InChI: InChI=1S/C34H48N4O2/c39-33(30-25-38(26-30)31-10-2-1-3-11-31)37-20-16-34(17-21-37)15-7-6-9-29-8-4-5-12-32(29)40-23-22-36(27-34)24-28-13-18-35-19-14-28/h4-5,8,12-14,18-19,30-31H,1-3,6-7,9-11,15-17,20-27H2
• InChIKey: IRKDOHICJIWJDS-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 48.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.78
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1-cyclohexylazetidin-3-yl)-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?

The IUPAC name of (1-cyclohexylazetidin-3-yl)-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone (CID 110066365) is (1-cyclohexylazetidin-3-yl)-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone.

What is the SMILES notation for (1-cyclohexylazetidin-3-yl)-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?

The canonical SMILES for (1-cyclohexylazetidin-3-yl)-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone is O=C(C1CN(C2CCCCC2)C1)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccncc3)C2)CC1.

What is the InChIKey of (1-cyclohexylazetidin-3-yl)-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?

The InChIKey is IRKDOHICJIWJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N4O2/c39-33(30-25-38(26-30)31-10-2-1-3-11-31)37-20-16-34(17-21-37)15-7-6-9-29-8-4-5-12-32(29)40-23-22-36(27-34)24-28-13-18-35-19-14-28/h4-5,8,12-14,18-19,30-31H,1-3,6-7,9-11,15-17,20-27H2.

What are the key properties of (1-cyclohexylazetidin-3-yl)-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?

(1-cyclohexylazetidin-3-yl)-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone has a molecular weight of 544.78 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1-cyclohexylazetidin-3-yl)-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 110066365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).