1'-butanoyl-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one

C25H38N2O3 — CID 133066986

IUPAC1'-butanoyl-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
SMILESCCCC(=O)N1CCC2(CCCCc3ccccc3OCCCC(=O)N(C)C2)CC1
InChIInChI=1S/C25H38N2O3/c1-3-9-24(29)27-17-15-25(16-18-27)14-7-6-11-21-10-4-5-12-22(21)30-19-8-13-23(28)26(2)20-25/h4-5,10,12H,3,6-9,11,13-20H2,1-2H3
InChIKeyDQLOWMAJVZBPRU-UHFFFAOYSA-N
MW414.59 g/mol
LogP4.44
Rot. Bonds2

About 1'-butanoyl-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one

1'-butanoyl-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one (PubChem CID 133066986) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is 1'-butanoyl-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one.

Molecular Properties

Compound Name1'-butanoyl-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
PubChem CID133066986
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC Name1'-butanoyl-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
SMILESCCCC(=O)N1CCC2(CCCCc3ccccc3OCCCC(=O)N(C)C2)CC1
InChIInChI=1S/C25H38N2O3/c1-3-9-24(29)27-17-15-25(16-18-27)14-7-6-11-21-10-4-5-12-22(21)30-19-8-13-23(28)26(2)20-25/h4-5,10,12H,3,6-9,11,13-20H2,1-2H3
InChIKeyDQLOWMAJVZBPRU-UHFFFAOYSA-N
XLogP4.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1'-(3-cyclopentylpropanoyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066229
7-methyl-1'-(2-phenylacetyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066095
1'-[4-(1,3-benzothiazol-2-yl)butanoyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133071322
1'-(4-ethylthiadiazole-5-carbonyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133071534
7-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066908
7-methyl-1'-(4-propoxy-3-pyrrolidin-1-ylbenzoyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066778
1'-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 110065107
1'-[6-(dimethylamino)-1H-indole-2-carbonyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066834
2-(1-methylpiperidin-4-yl)-1-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)ethanone
CID 110073293
(3R)-3,5-dimethyl-1'-propanoylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133067986
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
2-[2-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-2-oxoethoxy]acetic acid
CID 110072297

Frequently Asked Questions

What is the IUPAC name of 1'-butanoyl-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?
The IUPAC name of 1'-butanoyl-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one (CID 133066986) is 1'-butanoyl-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one.
What is the SMILES notation for 1'-butanoyl-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?
The canonical SMILES for 1'-butanoyl-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one is CCCC(=O)N1CCC2(CCCCc3ccccc3OCCCC(=O)N(C)C2)CC1.
What is the InChIKey of 1'-butanoyl-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?
The InChIKey is DQLOWMAJVZBPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O3/c1-3-9-24(29)27-17-15-25(16-18-27)14-7-6-11-21-10-4-5-12-22(21)30-19-8-13-23(28)26(2)20-25/h4-5,10,12H,3,6-9,11,13-20H2,1-2H3.
What are the key properties of 1'-butanoyl-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?
1'-butanoyl-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one has a molecular weight of 414.59 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-butanoyl-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one is sourced from PubChem (CID 133066986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).