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

C27H38N4O4S — CID 110066697

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

N-[2-oxo-2-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethyl]methanesulfonamide (PubChem CID 110066697) has the molecular formula C27H38N4O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is N-[2-oxo-2-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-oxo-2-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethyl]methanesulfonamide
• PubChem CID: 110066697
• Molecular Formula: C27H38N4O4S
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.26
• IUPAC Name: N-[2-oxo-2-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethyl]methanesulfonamide
• SMILES: CS(=O)(=O)NCC(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1
• InChI: InChI=1S/C27H38N4O4S/c1-36(33,34)29-20-26(32)31-15-12-27(13-16-31)11-5-4-9-24-8-2-3-10-25(24)35-18-17-30(22-27)21-23-7-6-14-28-19-23/h2-3,6-8,10,14,19,29H,4-5,9,11-13,15-18,20-22H2,1H3
• InChIKey: COBNYDCGSGFMMR-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-oxo-2-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethyl]methanesulfonamide (CID 110066697) is N-[2-oxo-2-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethyl]methanesulfonamide.

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

The canonical SMILES for N-[2-oxo-2-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethyl]methanesulfonamide is CS(=O)(=O)NCC(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1.

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

The InChIKey is COBNYDCGSGFMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4S/c1-36(33,34)29-20-26(32)31-15-12-27(13-16-31)11-5-4-9-24-8-2-3-10-25(24)35-18-17-30(22-27)21-23-7-6-14-28-19-23/h2-3,6-8,10,14,19,29H,4-5,9,11-13,15-18,20-22H2,1H3.

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

N-[2-oxo-2-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethyl]methanesulfonamide has a molecular weight of 514.69 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-oxo-2-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 110066697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).