2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-N-propylacetamide

C25H39N3O3 — CID 110074660

IUPAC2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-N-propylacetamide
SMILESCCCNC(=O)CN1CCC2(CCCCc3ccccc3OCCN(CC)C2=O)CC1
InChIInChI=1S/C25H39N3O3/c1-3-15-26-23(29)20-27-16-13-25(14-17-27)12-8-7-10-21-9-5-6-11-22(21)31-19-18-28(4-2)24(25)30/h5-6,9,11H,3-4,7-8,10,12-20H2,1-2H3,(H,26,29)
InChIKeyKPGMDSJWSILKMN-UHFFFAOYSA-N
MW429.61 g/mol
LogP3.25
Rot. Bonds5

About 2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-N-propylacetamide

2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-N-propylacetamide (PubChem CID 110074660) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is 2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-N-propylacetamide.

Molecular Properties

Compound Name2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-N-propylacetamide
PubChem CID110074660
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC Name2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-N-propylacetamide
SMILESCCCNC(=O)CN1CCC2(CCCCc3ccccc3OCCN(CC)C2=O)CC1
InChIInChI=1S/C25H39N3O3/c1-3-15-26-23(29)20-27-16-13-25(14-17-27)12-8-7-10-21-9-5-6-11-22(21)31-19-18-28(4-2)24(25)30/h5-6,9,11H,3-4,7-8,10,12-20H2,1-2H3,(H,26,29)
InChIKeyKPGMDSJWSILKMN-UHFFFAOYSA-N
XLogP3.25
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-N-propylacetamide with MolForge

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Related Compounds

N-[4-(difluoromethoxy)phenyl]-2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide
CID 133066470
5-ethyl-1'-[2-(4-fluorophenyl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110063929
1'-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133067793
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
1'-[3-(1,3-benzothiazol-2-yl)propanoyl]-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133066913
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
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)acetamide
CID 110064527
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
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
2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide
CID 110064525
1'-acetylspiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067163

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-N-propylacetamide?
The IUPAC name of 2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-N-propylacetamide (CID 110074660) is 2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-N-propylacetamide.
What is the SMILES notation for 2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-N-propylacetamide?
The canonical SMILES for 2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-N-propylacetamide is CCCNC(=O)CN1CCC2(CCCCc3ccccc3OCCN(CC)C2=O)CC1.
What is the InChIKey of 2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-N-propylacetamide?
The InChIKey is KPGMDSJWSILKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-3-15-26-23(29)20-27-16-13-25(14-17-27)12-8-7-10-21-9-5-6-11-22(21)31-19-18-28(4-2)24(25)30/h5-6,9,11H,3-4,7-8,10,12-20H2,1-2H3,(H,26,29).
What are the key properties of 2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-N-propylacetamide?
2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-N-propylacetamide has a molecular weight of 429.61 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-N-propylacetamide is sourced from PubChem (CID 110074660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).