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

C31H36N4O4 — CID 110069292

IUPAC2-phenoxy-1-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1
InChIInChI=1S/C31H36N4O4/c36-29(23-39-26-10-2-1-3-11-26)34-18-14-31(15-19-34)13-7-6-9-25-8-4-5-12-28(25)38-21-20-35(24-31)30(37)27-22-32-16-17-33-27/h1-5,8,10-12,16-17,22H,6-7,9,13-15,18-21,23-24H2
InChIKeyLEQWGTMULHMORM-UHFFFAOYSA-N
MW528.65 g/mol
LogP4.41
Rot. Bonds4

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

2-phenoxy-1-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone (PubChem CID 110069292) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is 2-phenoxy-1-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name2-phenoxy-1-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
PubChem CID110069292
Molecular FormulaC31H36N4O4
Molecular Weight528.65 g/mol
Exact Mass528.27
IUPAC Name2-phenoxy-1-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1
InChIInChI=1S/C31H36N4O4/c36-29(23-39-26-10-2-1-3-11-26)34-18-14-31(15-19-34)13-7-6-9-25-8-4-5-12-28(25)38-21-20-35(24-31)30(37)27-22-32-16-17-33-27/h1-5,8,10-12,16-17,22H,6-7,9,13-15,18-21,23-24H2
InChIKeyLEQWGTMULHMORM-UHFFFAOYSA-N
XLogP4.41
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-phenoxy-1-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone with MolForge

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Related Compounds

5-oxo-5-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]pentanoic acid
CID 110072336
3-methyl-1-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]butan-1-one
CID 110069285
(2-amino-3-pyridinyl)-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110069341
[3-(dimethylamino)phenyl]-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110069312
(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-pyrazin-2-ylmethanone
CID 110072030
1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-phenoxyethanone
CID 133074049
2-[2-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-2-oxoethoxy]acetic acid
CID 110072297
1-(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-2-(3-methoxyphenoxy)ethanone
CID 110072056
2-pyridin-3-yl-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
CID 110067131
1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one
CID 110067136
2-(2-methylphenoxy)-1-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
CID 110075504
1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-pyridin-3-ylethanone
CID 110067215

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 2-phenoxy-1-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone (CID 110069292) is 2-phenoxy-1-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 2-phenoxy-1-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 2-phenoxy-1-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone is O=C(COc1ccccc1)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1.
What is the InChIKey of 2-phenoxy-1-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone?
The InChIKey is LEQWGTMULHMORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4/c36-29(23-39-26-10-2-1-3-11-26)34-18-14-31(15-19-34)13-7-6-9-25-8-4-5-12-28(25)38-21-20-35(24-31)30(37)27-22-32-16-17-33-27/h1-5,8,10-12,16-17,22H,6-7,9,13-15,18-21,23-24H2.
What are the key properties of 2-phenoxy-1-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone?
2-phenoxy-1-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone has a molecular weight of 528.65 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 110069292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).