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

C28H38N4O3 — CID 110069285

IUPAC3-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
SMILESCC(C)CC(=O)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1
InChIInChI=1S/C28H38N4O3/c1-22(2)19-26(33)31-15-11-28(12-16-31)10-6-5-8-23-7-3-4-9-25(23)35-18-17-32(21-28)27(34)24-20-29-13-14-30-24/h3-4,7,9,13-14,20,22H,5-6,8,10-12,15-19,21H2,1-2H3
InChIKeyUWFLVPRXCDBCMT-UHFFFAOYSA-N
MW478.64 g/mol
LogP4.38
Rot. Bonds3

About 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

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 (PubChem CID 110069285) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID110069285
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Name3-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
SMILESCC(C)CC(=O)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1
InChIInChI=1S/C28H38N4O3/c1-22(2)19-26(33)31-15-11-28(12-16-31)10-6-5-8-23-7-3-4-9-25(23)35-18-17-32(21-28)27(34)24-20-29-13-14-30-24/h3-4,7,9,13-14,20,22H,5-6,8,10-12,15-19,21H2,1-2H3
InChIKeyUWFLVPRXCDBCMT-UHFFFAOYSA-N
XLogP4.38
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
(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-(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
[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(1-methylpyrazol-4-yl)methanone
CID 110072008
(5-methyl-1,2-oxazol-3-yl)-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110072010
1-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-phenylethanone
CID 110075671
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
2-(1,3-benzodioxol-5-yl)-1-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
CID 110071987
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC(=O)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1.
What is the InChIKey of 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?
The InChIKey is UWFLVPRXCDBCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-22(2)19-26(33)31-15-11-28(12-16-31)10-6-5-8-23-7-3-4-9-25(23)35-18-17-32(21-28)27(34)24-20-29-13-14-30-24/h3-4,7,9,13-14,20,22H,5-6,8,10-12,15-19,21H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 478.64 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110069285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).