(3R)-3,5-dimethyl-1'-propanoylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

C23H34N2O3 — CID 133067986

IUPAC(3R)-3,5-dimethyl-1'-propanoylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
SMILESCCC(=O)N1CCC2(CCCCc3ccccc3O[C@H](C)C(=O)N(C)C2)CC1
InChIInChI=1S/C23H34N2O3/c1-4-21(26)25-15-13-23(14-16-25)12-8-7-10-19-9-5-6-11-20(19)28-18(2)22(27)24(3)17-23/h5-6,9,11,18H,4,7-8,10,12-17H2,1-3H3/t18-/m1/s1
InChIKeyWZAYJTDRIQSQKE-GOSISDBHSA-N
MW386.54 g/mol
LogP3.66
Rot. Bonds1

About (3R)-3,5-dimethyl-1'-propanoylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

(3R)-3,5-dimethyl-1'-propanoylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (PubChem CID 133067986) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is (3R)-3,5-dimethyl-1'-propanoylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name(3R)-3,5-dimethyl-1'-propanoylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
PubChem CID133067986
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Name(3R)-3,5-dimethyl-1'-propanoylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
SMILESCCC(=O)N1CCC2(CCCCc3ccccc3O[C@H](C)C(=O)N(C)C2)CC1
InChIInChI=1S/C23H34N2O3/c1-4-21(26)25-15-13-23(14-16-25)12-8-7-10-19-9-5-6-11-20(19)28-18(2)22(27)24(3)17-23/h5-6,9,11,18H,4,7-8,10,12-17H2,1-3H3/t18-/m1/s1
InChIKeyWZAYJTDRIQSQKE-GOSISDBHSA-N
XLogP3.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1'-(2-cyclopentylacetyl)-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133067025
(3R)-1'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133071408
(3R)-1'-(1-ethyl-3-phenylpyrazole-5-carbonyl)-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133071330
(3R)-1'-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110063034
(3R)-3,5-dimethyl-1'-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110063035
(3R)-3-methyl-1'-(4-pyrazol-1-ylbutanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110064870
1'-butanoyl-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066986
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'-(3-cyclopentylpropanoyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066229
(3R)-3-methyl-1'-[3-(2-methylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110064869
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
1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one
CID 110067222

Frequently Asked Questions

What is the IUPAC name of (3R)-3,5-dimethyl-1'-propanoylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The IUPAC name of (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) is (3R)-3,5-dimethyl-1'-propanoylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.
What is the SMILES notation for (3R)-3,5-dimethyl-1'-propanoylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The canonical SMILES for (3R)-3,5-dimethyl-1'-propanoylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is CCC(=O)N1CCC2(CCCCc3ccccc3O[C@H](C)C(=O)N(C)C2)CC1.
What is the InChIKey of (3R)-3,5-dimethyl-1'-propanoylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The InChIKey is WZAYJTDRIQSQKE-GOSISDBHSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-4-21(26)25-15-13-23(14-16-25)12-8-7-10-19-9-5-6-11-20(19)28-18(2)22(27)24(3)17-23/h5-6,9,11,18H,4,7-8,10,12-17H2,1-3H3/t18-/m1/s1.
What are the key properties of (3R)-3,5-dimethyl-1'-propanoylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
(3R)-3,5-dimethyl-1'-propanoylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one has a molecular weight of 386.54 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,5-dimethyl-1'-propanoylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is sourced from PubChem (CID 133067986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).