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

C30H40N4O3 — CID 110066364

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

1-[3-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]azetidin-1-yl]ethanone (PubChem CID 110066364) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is 1-[3-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]azetidin-1-yl]ethanone
• PubChem CID: 110066364
• Molecular Formula: C30H40N4O3
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.31
• IUPAC Name: 1-[3-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]azetidin-1-yl]ethanone
• SMILES: CC(=O)N1CC(C(=O)N2CCC3(CCCCc4ccccc4OCCN(Cc4ccncc4)C3)CC2)C1
• InChI: InChI=1S/C30H40N4O3/c1-24(35)34-21-27(22-34)29(36)33-16-12-30(13-17-33)11-5-4-7-26-6-2-3-8-28(26)37-19-18-32(23-30)20-25-9-14-31-15-10-25/h2-3,6,8-10,14-15,27H,4-5,7,11-13,16-23H2,1H3
• InChIKey: NGHYWHDJNHMDCP-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[3-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]azetidin-1-yl]ethanone (CID 110066364) is 1-[3-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]azetidin-1-yl]ethanone.

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

The canonical SMILES for 1-[3-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]azetidin-1-yl]ethanone is CC(=O)N1CC(C(=O)N2CCC3(CCCCc4ccccc4OCCN(Cc4ccncc4)C3)CC2)C1.

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

The InChIKey is NGHYWHDJNHMDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O3/c1-24(35)34-21-27(22-34)29(36)33-16-12-30(13-17-33)11-5-4-7-26-6-2-3-8-28(26)37-19-18-32(23-30)20-25-9-14-31-15-10-25/h2-3,6,8-10,14-15,27H,4-5,7,11-13,16-23H2,1H3.

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

1-[3-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]azetidin-1-yl]ethanone has a molecular weight of 504.68 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 110066364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).