(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

C27H40N2O3 — CID 133067025

IUPAC(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
SMILESC[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)CC3CCCC3)CC2)CN(C)C1=O
InChIInChI=1S/C27H40N2O3/c1-21-26(31)28(2)20-27(14-8-7-12-23-11-5-6-13-24(23)32-21)15-17-29(18-16-27)25(30)19-22-9-3-4-10-22/h5-6,11,13,21-22H,3-4,7-10,12,14-20H2,1-2H3/t21-/m1/s1
InChIKeyYLXOYQFMNAQBNL-OAQYLSRUSA-N
MW440.63 g/mol
LogP4.83
Rot. Bonds2

About (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

(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 (PubChem CID 133067025) has the molecular formula C27H40N2O3 and a molecular weight of 440.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133067025
Molecular FormulaC27H40N2O3
Molecular Weight440.63 g/mol
Exact Mass440.30
IUPAC Name(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
SMILESC[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)CC3CCCC3)CC2)CN(C)C1=O
InChIInChI=1S/C27H40N2O3/c1-21-26(31)28(2)20-27(14-8-7-12-23-11-5-6-13-24(23)32-21)15-17-29(18-16-27)25(30)19-22-9-3-4-10-22/h5-6,11,13,21-22H,3-4,7-10,12,14-20H2,1-2H3/t21-/m1/s1
InChIKeyYLXOYQFMNAQBNL-OAQYLSRUSA-N
XLogP4.83
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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
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)-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
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)-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
2-cyclopropyl-1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
CID 133074011
2-cyclopentyl-1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
CID 110067226
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)CC3CCCC3)CC2)CN(C)C1=O.
What is the InChIKey of (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?
The InChIKey is YLXOYQFMNAQBNL-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H40N2O3/c1-21-26(31)28(2)20-27(14-8-7-12-23-11-5-6-13-24(23)32-21)15-17-29(18-16-27)25(30)19-22-9-3-4-10-22/h5-6,11,13,21-22H,3-4,7-10,12,14-20H2,1-2H3/t21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 440.63 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133067025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).