(9E)-1'-(3-pyridin-3-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one

C26H31N3O3 — CID 110063234

IUPAC(9E)-1'-(3-pyridin-3-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one
SMILESO=C1COc2ccccc2C/C=C/CC2(CCN(C(=O)CCc3cccnc3)CC2)CN1
InChIInChI=1S/C26H31N3O3/c30-24-19-32-23-9-2-1-7-22(23)8-3-4-12-26(20-28-24)13-16-29(17-14-26)25(31)11-10-21-6-5-15-27-18-21/h1-7,9,15,18H,8,10-14,16-17,19-20H2,(H,28,30)/b4-3+
InChIKeyIUKIGCQJHQEHLI-ONEGZZNKSA-N
MW433.55 g/mol
LogP3.32
Rot. Bonds3

About (9E)-1'-(3-pyridin-3-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one

(9E)-1'-(3-pyridin-3-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one (PubChem CID 110063234) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is (9E)-1'-(3-pyridin-3-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name(9E)-1'-(3-pyridin-3-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one
PubChem CID110063234
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name(9E)-1'-(3-pyridin-3-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one
SMILESO=C1COc2ccccc2C/C=C/CC2(CCN(C(=O)CCc3cccnc3)CC2)CN1
InChIInChI=1S/C26H31N3O3/c30-24-19-32-23-9-2-1-7-22(23)8-3-4-12-26(20-28-24)13-16-29(17-14-26)25(31)11-10-21-6-5-15-27-18-21/h1-7,9,15,18H,8,10-14,16-17,19-20H2,(H,28,30)/b4-3+
InChIKeyIUKIGCQJHQEHLI-ONEGZZNKSA-N
XLogP3.32
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9E)-1'-(3-pyridin-3-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one with MolForge

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Related Compounds

(9E)-1'-(6-methylimidazo[1,2-a]pyridine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one
CID 110063241
N-[2-oxo-2-[(9E)-4-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,3'-piperidine]-1'-yl]ethyl]methanesulfonamide
CID 110063487
(9R,10S)-9,10-dihydroxy-1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110075068
1'-(2-fluorophenyl)sulfonylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one
CID 171146957
(9R,10S)-9,10-dihydroxy-1'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110065368
1-[4-methyl-4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 115304597
1-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155990905
1-(4-methoxy-4-methylazepan-1-yl)-3-pyridin-3-ylpropan-1-one
CID 136539071
1-(4-phenylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 110853162
1-[(5R)-7-(3-phenylpropyl)-2,7-diazaspiro[4.4]nonan-2-yl]-3-pyridin-3-ylpropan-1-one
CID 97393132
(9R,10S)-1'-[3-(3-fluorophenoxy)propanoyl]-9,10-dihydroxyspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133073672
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

Frequently Asked Questions

What is the IUPAC name of (9E)-1'-(3-pyridin-3-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one?
The IUPAC name of (9E)-1'-(3-pyridin-3-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one (CID 110063234) is (9E)-1'-(3-pyridin-3-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one.
What is the SMILES notation for (9E)-1'-(3-pyridin-3-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one?
The canonical SMILES for (9E)-1'-(3-pyridin-3-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one is O=C1COc2ccccc2C/C=C/CC2(CCN(C(=O)CCc3cccnc3)CC2)CN1.
What is the InChIKey of (9E)-1'-(3-pyridin-3-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one?
The InChIKey is IUKIGCQJHQEHLI-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H31N3O3/c30-24-19-32-23-9-2-1-7-22(23)8-3-4-12-26(20-28-24)13-16-29(17-14-26)25(31)11-10-21-6-5-15-27-18-21/h1-7,9,15,18H,8,10-14,16-17,19-20H2,(H,28,30)/b4-3+.
What are the key properties of (9E)-1'-(3-pyridin-3-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one?
(9E)-1'-(3-pyridin-3-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one has a molecular weight of 433.55 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-1'-(3-pyridin-3-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one is sourced from PubChem (CID 110063234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).