1'-[2-(2-ethylimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one

C25H34N4O3 — CID 133069361

IUPAC1'-[2-(2-ethylimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
SMILESCCc1nccn1CC(=O)N1CCCC2(CCCCc3ccccc3OCCNC2=O)C1
InChIInChI=1S/C25H34N4O3/c1-2-22-26-13-16-28(22)18-23(30)29-15-7-12-25(19-29)11-6-5-9-20-8-3-4-10-21(20)32-17-14-27-24(25)31/h3-4,8,10,13,16H,2,5-7,9,11-12,14-15,17-19H2,1H3,(H,27,31)
InChIKeyNQSZKKMYKUCJAF-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.98
Rot. Bonds3

About 1'-[2-(2-ethylimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one

1'-[2-(2-ethylimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one (PubChem CID 133069361) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1'-[2-(2-ethylimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one.

Molecular Properties

Compound Name1'-[2-(2-ethylimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
PubChem CID133069361
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name1'-[2-(2-ethylimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
SMILESCCc1nccn1CC(=O)N1CCCC2(CCCCc3ccccc3OCCNC2=O)C1
InChIInChI=1S/C25H34N4O3/c1-2-22-26-13-16-28(22)18-23(30)29-15-7-12-25(19-29)11-6-5-9-20-8-3-4-10-21(20)32-17-14-27-24(25)31/h3-4,8,10,13,16H,2,5-7,9,11-12,14-15,17-19H2,1H3,(H,27,31)
InChIKeyNQSZKKMYKUCJAF-UHFFFAOYSA-N
XLogP2.98
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1'-[2-(2-ethylimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one with MolForge

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Related Compounds

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
1'-(2-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133069247
1'-(1,3-thiazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133069377
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
5-methyl-1'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133069717
1'-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133069516
1'-[2-[3-(6-methyl-2-pyridinyl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133068491
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
1-(2,7-diazaspiro[4.5]decan-7-yl)-2-(2-ethylimidazol-1-yl)ethanone
CID 56746292
1'-[2-[4-(1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133068893
N-cyclohexyl-2-[2-oxo-3-(6-oxospiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-1'-carbonyl)-1-pyridinyl]acetamide
CID 133068295
ethyl 2-[[2-(6-oxospiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-1'-yl)acetyl]amino]acetate
CID 110074739

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(2-ethylimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one?
The IUPAC name of 1'-[2-(2-ethylimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one (CID 133069361) is 1'-[2-(2-ethylimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one.
What is the SMILES notation for 1'-[2-(2-ethylimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one?
The canonical SMILES for 1'-[2-(2-ethylimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one is CCc1nccn1CC(=O)N1CCCC2(CCCCc3ccccc3OCCNC2=O)C1.
What is the InChIKey of 1'-[2-(2-ethylimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one?
The InChIKey is NQSZKKMYKUCJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-2-22-26-13-16-28(22)18-23(30)29-15-7-12-25(19-29)11-6-5-9-20-8-3-4-10-21(20)32-17-14-27-24(25)31/h3-4,8,10,13,16H,2,5-7,9,11-12,14-15,17-19H2,1H3,(H,27,31).
What are the key properties of 1'-[2-(2-ethylimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one?
1'-[2-(2-ethylimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one has a molecular weight of 438.57 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(2-ethylimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one is sourced from PubChem (CID 133069361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).