[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone

C15H23N3O4 — CID 135100932

IUPAC[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone
SMILESCn1cnc(C(=O)N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)c1
InChIInChI=1S/C15H23N3O4/c1-14(21)5-8-22-15(13(14)20)3-6-18(7-4-15)12(19)11-9-17(2)10-16-11/h9-10,13,20-21H,3-8H2,1-2H3/t13-,14+/m0/s1
InChIKeyVRBWEVRWFVGLIZ-UONOGXRCSA-N
MW309.37 g/mol
LogP-0.07
Rot. Bonds1

About [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone

[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone (PubChem CID 135100932) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone
PubChem CID135100932
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone
SMILESCn1cnc(C(=O)N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)c1
InChIInChI=1S/C15H23N3O4/c1-14(21)5-8-22-15(13(14)20)3-6-18(7-4-15)12(19)11-9-17(2)10-16-11/h9-10,13,20-21H,3-8H2,1-2H3/t13-,14+/m0/s1
InChIKeyVRBWEVRWFVGLIZ-UONOGXRCSA-N
XLogP-0.07
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(5R)-5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone
CID 124969063
[2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 163310197
(4-hydroxypiperidin-1-yl)-(1-methylimidazol-4-yl)methanone
CID 103817135
(1-methylimidazol-4-yl)-pyrrolidin-1-ylmethanone
CID 20703282
(5-chloro-3-pyridinyl)-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 135119872
2,3-dihydro-1,4-benzodioxin-6-yl-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 166624334
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyquinolin-2-yl)methanone
CID 135102707
4-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2H-phthalazin-1-one
CID 163318414
1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone
CID 163310573
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-phenyl-1,3-thiazol-2-yl)methanone
CID 163310450
(1-methylimidazol-4-yl)-(2-phenylspiro[4,5-dihydropyrano[3,4-c]pyrazole-7,4'-piperidine]-1'-yl)methanone
CID 176503576
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(2-methylphenyl)phenyl]methanone
CID 164694919

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone?
The IUPAC name of [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone (CID 135100932) is [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone.
What is the SMILES notation for [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone?
The canonical SMILES for [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone is Cn1cnc(C(=O)N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)c1.
What is the InChIKey of [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone?
The InChIKey is VRBWEVRWFVGLIZ-UONOGXRCSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-14(21)5-8-22-15(13(14)20)3-6-18(7-4-15)12(19)11-9-17(2)10-16-11/h9-10,13,20-21H,3-8H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone?
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone has a molecular weight of 309.37 g/mol, XLogP of -0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone is sourced from PubChem (CID 135100932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).