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

C30H40N2O4 — CID 110065517

IUPAC1'-[4-(2-methoxyphenyl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
SMILESCOc1ccccc1CCCC(=O)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1
InChIInChI=1S/C30H40N2O4/c1-35-26-14-6-4-11-24(26)13-9-16-28(33)32-21-18-30(19-22-32)17-8-2-3-10-25-12-5-7-15-27(25)36-23-20-31-29(30)34/h4-7,11-12,14-15H,2-3,8-10,13,16-23H2,1H3,(H,31,34)
InChIKeyZFLGCEFUTRDFLD-UHFFFAOYSA-N
MW492.66 g/mol
LogP4.94
Rot. Bonds5

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

1'-[4-(2-methoxyphenyl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one (PubChem CID 110065517) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is 1'-[4-(2-methoxyphenyl)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-(2-methoxyphenyl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
PubChem CID110065517
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Name1'-[4-(2-methoxyphenyl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
SMILESCOc1ccccc1CCCC(=O)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1
InChIInChI=1S/C30H40N2O4/c1-35-26-14-6-4-11-24(26)13-9-16-28(33)32-21-18-30(19-22-32)17-8-2-3-10-25-12-5-7-15-27(25)36-23-20-31-29(30)34/h4-7,11-12,14-15H,2-3,8-10,13,16-23H2,1H3,(H,31,34)
InChIKeyZFLGCEFUTRDFLD-UHFFFAOYSA-N
XLogP4.94
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1'-[4-(2-methoxyphenyl)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-(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
(4S)-1'-[3-(2-methoxyphenyl)propanoyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 155993882
1-(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-3-(2-methoxyphenyl)propan-1-one
CID 110075681
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'-[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
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
(7S)-7-methyl-1'-propanoylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
CID 133067453
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'-[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
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
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

Frequently Asked Questions

What is the IUPAC name of 1'-[4-(2-methoxyphenyl)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-(2-methoxyphenyl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one (CID 110065517) is 1'-[4-(2-methoxyphenyl)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-(2-methoxyphenyl)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-(2-methoxyphenyl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one is COc1ccccc1CCCC(=O)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1.
What is the InChIKey of 1'-[4-(2-methoxyphenyl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
The InChIKey is ZFLGCEFUTRDFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-35-26-14-6-4-11-24(26)13-9-16-28(33)32-21-18-30(19-22-32)17-8-2-3-10-25-12-5-7-15-27(25)36-23-20-31-29(30)34/h4-7,11-12,14-15H,2-3,8-10,13,16-23H2,1H3,(H,31,34).
What are the key properties of 1'-[4-(2-methoxyphenyl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
1'-[4-(2-methoxyphenyl)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 492.66 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-(2-methoxyphenyl)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 110065517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).