2-[(12E)-4,9-dioxospiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraene-10,4'-piperidine]-1'-yl]-N-methylacetamide

C23H32N4O4 — CID 110063491

IUPAC2-[(12E)-4,9-dioxospiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraene-10,4'-piperidine]-1'-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCC2(C/C=C/Cc3ccccc3OCC(=O)NCCNC2=O)CC1
InChIInChI=1S/C23H32N4O4/c1-24-20(28)16-27-14-10-23(11-15-27)9-5-4-7-18-6-2-3-8-19(18)31-17-21(29)25-12-13-26-22(23)30/h2-6,8H,7,9-17H2,1H3,(H,24,28)(H,25,29)(H,26,30)/b5-4+
InChIKeyIBTAXFVYZHNWBN-SNAWJCMRSA-N
MW428.53 g/mol
LogP0.63
Rot. Bonds2

About 2-[(12E)-4,9-dioxospiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraene-10,4'-piperidine]-1'-yl]-N-methylacetamide

2-[(12E)-4,9-dioxospiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraene-10,4'-piperidine]-1'-yl]-N-methylacetamide (PubChem CID 110063491) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[(12E)-4,9-dioxospiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraene-10,4'-piperidine]-1'-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(12E)-4,9-dioxospiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraene-10,4'-piperidine]-1'-yl]-N-methylacetamide
PubChem CID110063491
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name2-[(12E)-4,9-dioxospiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraene-10,4'-piperidine]-1'-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCC2(C/C=C/Cc3ccccc3OCC(=O)NCCNC2=O)CC1
InChIInChI=1S/C23H32N4O4/c1-24-20(28)16-27-14-10-23(11-15-27)9-5-4-7-18-6-2-3-8-19(18)31-17-21(29)25-12-13-26-22(23)30/h2-6,8H,7,9-17H2,1H3,(H,24,28)(H,25,29)(H,26,30)/b5-4+
InChIKeyIBTAXFVYZHNWBN-SNAWJCMRSA-N
XLogP0.63
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(9E)-1'-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-6-one
CID 155989411
N-(2,5-dimethylphenyl)-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide
CID 133072580
N-[2-(4-fluorophenyl)-2-methylpropyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide
CID 133068438
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
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide
CID 133068415
2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 171147023
2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 133071967
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
N-(1,5-dimethylpyrazol-4-yl)-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide
CID 175656235
N-[(3-fluorophenyl)methyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide
CID 175655245
N-[2-(4-fluorophenyl)sulfonylethyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide
CID 133068487
(9E)-1'-(2-hydroxyethyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione
CID 110063244

Frequently Asked Questions

What is the IUPAC name of 2-[(12E)-4,9-dioxospiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraene-10,4'-piperidine]-1'-yl]-N-methylacetamide?
The IUPAC name of 2-[(12E)-4,9-dioxospiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraene-10,4'-piperidine]-1'-yl]-N-methylacetamide (CID 110063491) is 2-[(12E)-4,9-dioxospiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraene-10,4'-piperidine]-1'-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(12E)-4,9-dioxospiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraene-10,4'-piperidine]-1'-yl]-N-methylacetamide?
The canonical SMILES for 2-[(12E)-4,9-dioxospiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraene-10,4'-piperidine]-1'-yl]-N-methylacetamide is CNC(=O)CN1CCC2(C/C=C/Cc3ccccc3OCC(=O)NCCNC2=O)CC1.
What is the InChIKey of 2-[(12E)-4,9-dioxospiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraene-10,4'-piperidine]-1'-yl]-N-methylacetamide?
The InChIKey is IBTAXFVYZHNWBN-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-24-20(28)16-27-14-10-23(11-15-27)9-5-4-7-18-6-2-3-8-19(18)31-17-21(29)25-12-13-26-22(23)30/h2-6,8H,7,9-17H2,1H3,(H,24,28)(H,25,29)(H,26,30)/b5-4+.
What are the key properties of 2-[(12E)-4,9-dioxospiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraene-10,4'-piperidine]-1'-yl]-N-methylacetamide?
2-[(12E)-4,9-dioxospiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraene-10,4'-piperidine]-1'-yl]-N-methylacetamide has a molecular weight of 428.53 g/mol, XLogP of 0.63, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12E)-4,9-dioxospiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraene-10,4'-piperidine]-1'-yl]-N-methylacetamide is sourced from PubChem (CID 110063491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).