1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one

C26H36N4O3 — CID 110075092

IUPAC1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
SMILESO=C(CCCc1cn[nH]c1)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1
InChIInChI=1S/C26H36N4O3/c31-24(11-6-7-21-19-28-29-20-21)30-16-13-26(14-17-30)12-5-1-2-8-22-9-3-4-10-23(22)33-18-15-27-25(26)32/h3-4,9-10,19-20H,1-2,5-8,11-18H2,(H,27,32)(H,28,29)
InChIKeyBUPCJYJOXHGLBF-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.65
Rot. Bonds4

About 1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one

1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one (PubChem CID 110075092) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is 1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one.

Molecular Properties

Compound Name1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
PubChem CID110075092
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Name1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
SMILESO=C(CCCc1cn[nH]c1)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1
InChIInChI=1S/C26H36N4O3/c31-24(11-6-7-21-19-28-29-20-21)30-16-13-26(14-17-30)12-5-1-2-8-22-9-3-4-10-23(22)33-18-15-27-25(26)32/h3-4,9-10,19-20H,1-2,5-8,11-18H2,(H,27,32)(H,28,29)
InChIKeyBUPCJYJOXHGLBF-UHFFFAOYSA-N
XLogP3.65
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one with MolForge

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Related Compounds

1'-[4-(2-methoxyphenyl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110065517
1'-[2-[1-(2-phenylethyl)piperidin-4-yl]acetyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110065503
1'-[3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133067103
1'-[3-[N-methyl-3-(trifluoromethyl)anilino]propanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110065509
1'-[3-(2-ethylbenzimidazol-1-yl)propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133065995
1'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 110064171
(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-[3-(hydroxymethyl)phenoxy]acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133067557
1'-[3-[5-(1-acetylpiperidin-4-yl)pyrazin-2-yl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133070999
1'-(1H-indazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110067946
1'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133069399
5-(5-methyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-5-oxopentanoic acid
CID 110072277

Frequently Asked Questions

What is the IUPAC name of 1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
The IUPAC name of 1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one (CID 110075092) is 1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one.
What is the SMILES notation for 1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
The canonical SMILES for 1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one is O=C(CCCc1cn[nH]c1)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1.
What is the InChIKey of 1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
The InChIKey is BUPCJYJOXHGLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3/c31-24(11-6-7-21-19-28-29-20-21)30-16-13-26(14-17-30)12-5-1-2-8-22-9-3-4-10-23(22)33-18-15-27-25(26)32/h3-4,9-10,19-20H,1-2,5-8,11-18H2,(H,27,32)(H,28,29).
What are the key properties of 1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one has a molecular weight of 452.60 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 110075092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).