1'-[2-[3-(dimethylamino)phenoxy]acetyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one

C30H41N3O4 — CID 133066883

IUPAC1'-[2-[3-(dimethylamino)phenoxy]acetyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
SMILESCN1CCOc2ccccc2CCCCCC2(CCN(C(=O)COc3cccc(N(C)C)c3)CC2)C1=O
InChIInChI=1S/C30H41N3O4/c1-31(2)25-12-9-13-26(22-25)37-23-28(34)33-18-16-30(17-19-33)15-8-4-5-10-24-11-6-7-14-27(24)36-21-20-32(3)29(30)35/h6-7,9,11-14,22H,4-5,8,10,15-21,23H2,1-3H3
InChIKeyQYSCDHAXEZUCOB-UHFFFAOYSA-N
MW507.68 g/mol
LogP4.39
Rot. Bonds4

About 1'-[2-[3-(dimethylamino)phenoxy]acetyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one

1'-[2-[3-(dimethylamino)phenoxy]acetyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one (PubChem CID 133066883) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is 1'-[2-[3-(dimethylamino)phenoxy]acetyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one.

Molecular Properties

Compound Name1'-[2-[3-(dimethylamino)phenoxy]acetyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
PubChem CID133066883
Molecular FormulaC30H41N3O4
Molecular Weight507.68 g/mol
Exact Mass507.31
IUPAC Name1'-[2-[3-(dimethylamino)phenoxy]acetyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
SMILESCN1CCOc2ccccc2CCCCCC2(CCN(C(=O)COc3cccc(N(C)C)c3)CC2)C1=O
InChIInChI=1S/C30H41N3O4/c1-31(2)25-12-9-13-26(22-25)37-23-28(34)33-18-16-30(17-19-33)15-8-4-5-10-24-11-6-7-14-27(24)36-21-20-32(3)29(30)35/h6-7,9,11-14,22H,4-5,8,10,15-21,23H2,1-3H3
InChIKeyQYSCDHAXEZUCOB-UHFFFAOYSA-N
XLogP4.39
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1'-[2-[3-(dimethylamino)phenoxy]acetyl]-5-methylspiro[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'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133070843
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
5-methyl-1'-(2-methylpropanoyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110065249
5-methyl-1'-[2-(1,2,4-triazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133071197
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'-[2-(2-fluorophenoxy)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133067679
(4R)-1'-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133071296
1-(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-2-(3-methoxyphenoxy)ethanone
CID 110072056
5-methyl-1'-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110062924
4'-[2-(3-chloro-4-fluorophenoxy)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070852
1'-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133067840
5-methyl-1'-(4-methyl-3-piperidin-1-ylbenzoyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133070771

Frequently Asked Questions

What is the IUPAC name of 1'-[2-[3-(dimethylamino)phenoxy]acetyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
The IUPAC name of 1'-[2-[3-(dimethylamino)phenoxy]acetyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one (CID 133066883) is 1'-[2-[3-(dimethylamino)phenoxy]acetyl]-5-methylspiro[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'-[2-[3-(dimethylamino)phenoxy]acetyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
The canonical SMILES for 1'-[2-[3-(dimethylamino)phenoxy]acetyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one is CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)COc3cccc(N(C)C)c3)CC2)C1=O.
What is the InChIKey of 1'-[2-[3-(dimethylamino)phenoxy]acetyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
The InChIKey is QYSCDHAXEZUCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O4/c1-31(2)25-12-9-13-26(22-25)37-23-28(34)33-18-16-30(17-19-33)15-8-4-5-10-24-11-6-7-14-27(24)36-21-20-32(3)29(30)35/h6-7,9,11-14,22H,4-5,8,10,15-21,23H2,1-3H3.
What are the key properties of 1'-[2-[3-(dimethylamino)phenoxy]acetyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
1'-[2-[3-(dimethylamino)phenoxy]acetyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one has a molecular weight of 507.68 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-[3-(dimethylamino)phenoxy]acetyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 133066883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).