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

C30H40N4O3 — CID 110066359

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

1-[2-oxo-2-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethyl]pyrrolidin-2-one (PubChem CID 110066359) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is 1-[2-oxo-2-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-oxo-2-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethyl]pyrrolidin-2-one
• PubChem CID: 110066359
• Molecular Formula: C30H40N4O3
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.31
• IUPAC Name: 1-[2-oxo-2-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethyl]pyrrolidin-2-one
• SMILES: O=C(CN1CCCC1=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccncc3)C2)CC1
• InChI: InChI=1S/C30H40N4O3/c35-28-9-5-17-34(28)23-29(36)33-18-13-30(14-19-33)12-4-3-7-26-6-1-2-8-27(26)37-21-20-32(24-30)22-25-10-15-31-16-11-25/h1-2,6,8,10-11,15-16H,3-5,7,9,12-14,17-24H2
• InChIKey: FEGVOZNIXJQSSU-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-oxo-2-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethyl]pyrrolidin-2-one (CID 110066359) is 1-[2-oxo-2-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethyl]pyrrolidin-2-one.

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

The canonical SMILES for 1-[2-oxo-2-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethyl]pyrrolidin-2-one is O=C(CN1CCCC1=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccncc3)C2)CC1.

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

The InChIKey is FEGVOZNIXJQSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O3/c35-28-9-5-17-34(28)23-29(36)33-18-13-30(14-19-33)12-4-3-7-26-6-1-2-8-27(26)37-21-20-32(24-30)22-25-10-15-31-16-11-25/h1-2,6,8,10-11,15-16H,3-5,7,9,12-14,17-24H2.

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

1-[2-oxo-2-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethyl]pyrrolidin-2-one has a molecular weight of 504.68 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-oxo-2-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 110066359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).